N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide

C21H19FN6O2 — CID 70309035

IUPACN-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(NC(=O)NCc2ccc(F)cc2)cc1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C21H19FN6O2/c1-28-18(20(29)24-12-15-4-2-14(11-23)3-5-15)10-19(27-28)26-21(30)25-13-16-6-8-17(22)9-7-16/h2-10H,12-13H2,1H3,(H,24,29)(H2,25,26,27,30)
InChIKeyOXSWRCAUXXSJGQ-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.68
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide

N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide (PubChem CID 70309035) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide
PubChem CID70309035
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC NameN-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(NC(=O)NCc2ccc(F)cc2)cc1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C21H19FN6O2/c1-28-18(20(29)24-12-15-4-2-14(11-23)3-5-15)10-19(27-28)26-21(30)25-13-16-6-8-17(22)9-7-16/h2-10H,12-13H2,1H3,(H,24,29)(H2,25,26,27,30)
InChIKeyOXSWRCAUXXSJGQ-UHFFFAOYSA-N
XLogP2.68
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-cyano-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 121004595
5-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 4777142
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 46105412
N-(4-cyanophenyl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 174832757
N-[(4-fluorophenyl)methyl]-1-methyl-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42759503
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methoxybenzamide
CID 80973356
N-(2,5-dimethylpyrazol-3-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 60573872
1-(4-cyano-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 56675716
5-amino-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 122171425
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
6-(3-cyanoanilino)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369939

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide (CID 70309035) is N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide is Cn1nc(NC(=O)NCc2ccc(F)cc2)cc1C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is OXSWRCAUXXSJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-28-18(20(29)24-12-15-4-2-14(11-23)3-5-15)10-19(27-28)26-21(30)25-13-16-6-8-17(22)9-7-16/h2-10H,12-13H2,1H3,(H,24,29)(H2,25,26,27,30).
What are the key properties of N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide?
N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 406.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 70309035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).