N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C20H24ClN5O — CID 86860492

IUPACN-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3cnn(C(C)(C)C)c3)c2Cl)cc1
InChIInChI=1S/C20H24ClN5O/c1-13-6-8-15(9-7-13)11-25-18(21)17(14(2)24-25)19(27)23-16-10-22-26(12-16)20(3,4)5/h6-10,12H,11H2,1-5H3,(H,23,27)
InChIKeyIDRMXQOIAMUTHG-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.41
Rot. Bonds4

About N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 86860492) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID86860492
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)Nc3cnn(C(C)(C)C)c3)c2Cl)cc1
InChIInChI=1S/C20H24ClN5O/c1-13-6-8-15(9-7-13)11-25-18(21)17(14(2)24-25)19(27)23-16-10-22-26(12-16)20(3,4)5/h6-10,12H,11H2,1-5H3,(H,23,27)
InChIKeyIDRMXQOIAMUTHG-UHFFFAOYSA-N
XLogP4.41
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 86860492) is N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)Nc3cnn(C(C)(C)C)c3)c2Cl)cc1.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is IDRMXQOIAMUTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-13-6-8-15(9-7-13)11-25-18(21)17(14(2)24-25)19(27)23-16-10-22-26(12-16)20(3,4)5/h6-10,12H,11H2,1-5H3,(H,23,27).
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 385.90 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86860492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).