N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide

C18H20ClN5O — CID 1226263

IUPACN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C18H20ClN5O/c1-11-15(10-23(4)21-11)18(25)20-17-12(2)22-24(13(17)3)9-14-7-5-6-8-16(14)19/h5-8,10H,9H2,1-4H3,(H,20,25)
InChIKeyAVFGOPSSGWTPER-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.50
Rot. Bonds4

About N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 1226263) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID1226263
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C18H20ClN5O/c1-11-15(10-23(4)21-11)18(25)20-17-12(2)22-24(13(17)3)9-14-7-5-6-8-16(14)19/h5-8,10H,9H2,1-4H3,(H,20,25)
InChIKeyAVFGOPSSGWTPER-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 N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide (CID 1226263) is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is AVFGOPSSGWTPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-11-15(10-23(4)21-11)18(25)20-17-12(2)22-24(13(17)3)9-14-7-5-6-8-16(14)19/h5-8,10H,9H2,1-4H3,(H,20,25).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide?
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-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 N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 1226263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).