N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid

C38H43N9O5 — CID 158294833

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1.Cc1ccc(Cn2cc(C(=O)NCc3c(C)cc(N)nc3C)cn2)cc1.Cc1ccc(Cn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C20H23N5O.C12H12N2O2.C6H8N2O2/c1-13-4-6-16(7-5-13)11-25-12-17(9-23-25)20(26)22-10-18-14(2)8-19(21)24-15(18)3;1-9-2-4-10(5-3-9)7-14-8-11(6-13-14)12(15)16;1-2-10-6(9)5-3-7-8-4-5/h4-9,12H,10-11H2,1-3H3,(H2,21,24)(H,22,26);2-6,8H,7H2,1H3,(H,15,16);3-4H,2H2,1H3,(H,7,8)
InChIKeyGLTZLSZRKPUMSD-UHFFFAOYSA-N
MW705.82 g/mol
LogP5.29
Rot. Bonds10

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 158294833) has the molecular formula C38H43N9O5 and a molecular weight of 705.82 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID158294833
Molecular FormulaC38H43N9O5
Molecular Weight705.82 g/mol
Exact Mass705.34
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1.Cc1ccc(Cn2cc(C(=O)NCc3c(C)cc(N)nc3C)cn2)cc1.Cc1ccc(Cn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C20H23N5O.C12H12N2O2.C6H8N2O2/c1-13-4-6-16(7-5-13)11-25-12-17(9-23-25)20(26)22-10-18-14(2)8-19(21)24-15(18)3;1-9-2-4-10(5-3-9)7-14-8-11(6-13-14)12(15)16;1-2-10-6(9)5-3-7-8-4-5/h4-9,12H,10-11H2,1-3H3,(H2,21,24)(H,22,26);2-6,8H,7H2,1H3,(H,15,16);3-4H,2H2,1H3,(H,7,8)
InChIKeyGLTZLSZRKPUMSD-UHFFFAOYSA-N
XLogP5.29
TPSA195.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;hydride;oxido formate
CID 163697748
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-4-carboxamide
CID 142714628
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyrazole-4-carboxamide
CID 56836261
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2-benzyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 56836332
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methyl]pyrazole-4-carboxamide;ethyl 1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methyl]pyrazole-4-carboxylate;ethyl 2H-pyrrole-4-carboxylate;(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methanol;1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methyl]pyrazole-4-carboxylic acid;methyl 1-methyl-3,4-dihydro-2H-quinoline-7-carboxylate;methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 159455980
dimethoxyphosphoryl 1-benzylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
CID 159563321
(8R)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 145206825
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-benzylpyrrole-3-carboxamide
CID 56836928
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-12-[(4-chloropyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
CID 140757731
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-[(5-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole-4-carboxamide
CID 58081254

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid (CID 158294833) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid is CCOC(=O)c1cn[nH]c1.Cc1ccc(Cn2cc(C(=O)NCc3c(C)cc(N)nc3C)cn2)cc1.Cc1ccc(Cn2cc(C(=O)O)cn2)cc1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is GLTZLSZRKPUMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.C12H12N2O2.C6H8N2O2/c1-13-4-6-16(7-5-13)11-25-12-17(9-23-25)20(26)22-10-18-14(2)8-19(21)24-15(18)3;1-9-2-4-10(5-3-9)7-14-8-11(6-13-14)12(15)16;1-2-10-6(9)5-3-7-8-4-5/h4-9,12H,10-11H2,1-3H3,(H2,21,24)(H,22,26);2-6,8H,7H2,1H3,(H,15,16);3-4H,2H2,1H3,(H,7,8).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 705.82 g/mol, XLogP of 5.29, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide;ethyl 1H-pyrazole-4-carboxylate;1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 158294833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).