4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

C16H16ClN5O — CID 3421069

IUPAC4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1
InChIInChI=1S/C16H16ClN5O/c1-11-5-3-4-6-12(11)8-22-9-13(7-18-22)19-16(23)15-14(17)10-21(2)20-15/h3-7,9-10H,8H2,1-2H3,(H,19,23)
InChIKeyXTNQMRODFQPLFA-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.88
Rot. Bonds4

About 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 3421069) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
PubChem CID3421069
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1
InChIInChI=1S/C16H16ClN5O/c1-11-5-3-4-6-12(11)8-22-9-13(7-18-22)19-16(23)15-14(17)10-21(2)20-15/h3-7,9-10H,8H2,1-2H3,(H,19,23)
InChIKeyXTNQMRODFQPLFA-UHFFFAOYSA-N
XLogP2.88
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 3421069) is 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1.
What is the InChIKey of 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The InChIKey is XTNQMRODFQPLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-11-5-3-4-6-12(11)8-22-9-13(7-18-22)19-16(23)15-14(17)10-21(2)20-15/h3-7,9-10H,8H2,1-2H3,(H,19,23).
What are the key properties of 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 329.79 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 3421069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).