4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide

C18H20ClN5O — CID 1223572

IUPAC4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3nn(C)cc3Cl)c2C)cc1
InChIInChI=1S/C18H20ClN5O/c1-11-5-7-14(8-6-11)9-24-13(3)16(12(2)21-24)20-18(25)17-15(19)10-23(4)22-17/h5-8,10H,9H2,1-4H3,(H,20,25)
InChIKeyBBXATURZTISABA-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.50
Rot. Bonds4

About 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide

4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 1223572) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID1223572
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCc1ccc(Cn2nc(C)c(NC(=O)c3nn(C)cc3Cl)c2C)cc1
InChIInChI=1S/C18H20ClN5O/c1-11-5-7-14(8-6-11)9-24-13(3)16(12(2)21-24)20-18(25)17-15(19)10-23(4)22-17/h5-8,10H,9H2,1-4H3,(H,20,25)
InChIKeyBBXATURZTISABA-UHFFFAOYSA-N
XLogP3.50
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide (CID 1223572) is 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide is Cc1ccc(Cn2nc(C)c(NC(=O)c3nn(C)cc3Cl)c2C)cc1.
What is the InChIKey of 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is BBXATURZTISABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-11-5-7-14(8-6-11)9-24-13(3)16(12(2)21-24)20-18(25)17-15(19)10-23(4)22-17/h5-8,10H,9H2,1-4H3,(H,20,25).
What are the key properties of 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 357.85 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1223572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).