1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid

C19H21N5O3 — CID 120629527

IUPAC1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCn1nc(C)c(C(=O)NCc2cccc(-n3ccc(C(=O)O)n3)c2)c1C
InChIInChI=1S/C19H21N5O3/c1-4-23-13(3)17(12(2)21-23)18(25)20-11-14-6-5-7-15(10-14)24-9-8-16(22-24)19(26)27/h5-10H,4,11H2,1-3H3,(H,20,25)(H,26,27)
InChIKeyHNWJXLVLZZLIBI-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.33
Rot. Bonds6

About 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629527) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120629527
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCn1nc(C)c(C(=O)NCc2cccc(-n3ccc(C(=O)O)n3)c2)c1C
InChIInChI=1S/C19H21N5O3/c1-4-23-13(3)17(12(2)21-23)18(25)20-11-14-6-5-7-15(10-14)24-9-8-16(22-24)19(26)27/h5-10H,4,11H2,1-3H3,(H,20,25)(H,26,27)
InChIKeyHNWJXLVLZZLIBI-UHFFFAOYSA-N
XLogP2.33
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629373
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629957
1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630057
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364
1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630128
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629562
5-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119245798
1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629244
1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629616

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629527) is 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid is CCn1nc(C)c(C(=O)NCc2cccc(-n3ccc(C(=O)O)n3)c2)c1C.
What is the InChIKey of 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is HNWJXLVLZZLIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-4-23-13(3)17(12(2)21-23)18(25)20-11-14-6-5-7-15(10-14)24-9-8-16(22-24)19(26)27/h5-10H,4,11H2,1-3H3,(H,20,25)(H,26,27).
What are the key properties of 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).