3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide

C22H19ClN6O — CID 29465075

IUPAC3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1nccnc1N
InChIInChI=1S/C22H19ClN6O/c1-28(22(30)20-21(24)26-12-11-25-20)13-16-14-29(18-5-3-2-4-6-18)27-19(16)15-7-9-17(23)10-8-15/h2-12,14H,13H2,1H3,(H2,24,26)
InChIKeyJEPCDVBCEOFOLZ-UHFFFAOYSA-N
MW418.89 g/mol
LogP3.84
Rot. Bonds5

About 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide

3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide (PubChem CID 29465075) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
PubChem CID29465075
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Name3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1nccnc1N
InChIInChI=1S/C22H19ClN6O/c1-28(22(30)20-21(24)26-12-11-25-20)13-16-14-29(18-5-3-2-4-6-18)27-19(16)15-7-9-17(23)10-8-15/h2-12,14H,13H2,1H3,(H2,24,26)
InChIKeyJEPCDVBCEOFOLZ-UHFFFAOYSA-N
XLogP3.84
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,4-dimethylthiadiazole-5-carboxamide
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N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbenzamide
CID 18205415
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methoxy-N-methylbenzamide
CID 18292471
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 29465073
4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 39736620
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-prop-2-ynylurea
CID 122132230
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
N-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-2-oxoethyl]benzamide
CID 24547321
(E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide
CID 39443747
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 52669341

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide (CID 29465075) is 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1nccnc1N.
What is the InChIKey of 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide?
The InChIKey is JEPCDVBCEOFOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O/c1-28(22(30)20-21(24)26-12-11-25-20)13-16-14-29(18-5-3-2-4-6-18)27-19(16)15-7-9-17(23)10-8-15/h2-12,14H,13H2,1H3,(H2,24,26).
What are the key properties of 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide?
3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 418.89 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 29465075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).