3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide

C30H25FN6O — CID 126689613

IUPAC3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide
SMILESN#CCc1cccc(-n2nc(C#N)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C30H25FN6O/c31-26-12-11-23(29(34-19-21-9-10-21)22-6-2-1-3-7-22)16-27(26)35-30(38)28-17-24(18-33)36-37(28)25-8-4-5-20(15-25)13-14-32/h1-8,11-12,15-17,21,29,34H,9-10,13,19H2,(H,35,38)
InChIKeyRCQRSHPJNLWSOI-UHFFFAOYSA-N
MW504.57 g/mol
LogP5.29
Rot. Bonds9

About 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide

3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide (PubChem CID 126689613) has the molecular formula C30H25FN6O and a molecular weight of 504.57 g/mol. Its IUPAC name is 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide
PubChem CID126689613
Molecular FormulaC30H25FN6O
Molecular Weight504.57 g/mol
Exact Mass504.21
IUPAC Name3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide
SMILESN#CCc1cccc(-n2nc(C#N)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIInChI=1S/C30H25FN6O/c31-26-12-11-23(29(34-19-21-9-10-21)22-6-2-1-3-7-22)16-27(26)35-30(38)28-17-24(18-33)36-37(28)25-8-4-5-20(15-25)13-14-32/h1-8,11-12,15-17,21,29,34H,9-10,13,19H2,(H,35,38)
InChIKeyRCQRSHPJNLWSOI-UHFFFAOYSA-N
XLogP5.29
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide (CID 126689613) is 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide is N#CCc1cccc(-n2nc(C#N)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1.
What is the InChIKey of 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide?
The InChIKey is RCQRSHPJNLWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O/c31-26-12-11-23(29(34-19-21-9-10-21)22-6-2-1-3-7-22)16-27(26)35-30(38)28-17-24(18-33)36-37(28)25-8-4-5-20(15-25)13-14-32/h1-8,11-12,15-17,21,29,34H,9-10,13,19H2,(H,35,38).
What are the key properties of 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide?
3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 126689613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).