3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide

C17H17FN4O2 — CID 73212666

IUPAC3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESN#Cc1cc(C(=O)N(Cc2ccc(O)cc2F)CC2CCC2)[nH]n1
InChIInChI=1S/C17H17FN4O2/c18-15-7-14(23)5-4-12(15)10-22(9-11-2-1-3-11)17(24)16-6-13(8-19)20-21-16/h4-7,11,23H,1-3,9-10H2,(H,20,21)
InChIKeyBTNRJUNCEFDNME-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.57
Rot. Bonds5

About 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide

3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 73212666) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID73212666
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESN#Cc1cc(C(=O)N(Cc2ccc(O)cc2F)CC2CCC2)[nH]n1
InChIInChI=1S/C17H17FN4O2/c18-15-7-14(23)5-4-12(15)10-22(9-11-2-1-3-11)17(24)16-6-13(8-19)20-21-16/h4-7,11,23H,1-3,9-10H2,(H,20,21)
InChIKeyBTNRJUNCEFDNME-UHFFFAOYSA-N
XLogP2.57
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide (CID 73212666) is 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide is N#Cc1cc(C(=O)N(Cc2ccc(O)cc2F)CC2CCC2)[nH]n1.
What is the InChIKey of 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is BTNRJUNCEFDNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-15-7-14(23)5-4-12(15)10-22(9-11-2-1-3-11)17(24)16-6-13(8-19)20-21-16/h4-7,11,23H,1-3,9-10H2,(H,20,21).
What are the key properties of 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 73212666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).