3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C28H27FN4O3 — CID 121365123

IUPAC3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C2CC2)c1F
InChIInChI=1S/C28H27FN4O3/c1-36-24-6-4-5-22(26(24)29)15-30-28(35)23-18-33(31-27(23)21-12-13-21)17-20-10-8-19(9-11-20)16-32-14-3-2-7-25(32)34/h2-11,14,18,21H,12-13,15-17H2,1H3,(H,30,35)
InChIKeyNFLOZDGNLCLQAJ-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.10
Rot. Bonds9

About 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365123) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365123
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C2CC2)c1F
InChIInChI=1S/C28H27FN4O3/c1-36-24-6-4-5-22(26(24)29)15-30-28(35)23-18-33(31-27(23)21-12-13-21)17-20-10-8-19(9-11-20)16-32-14-3-2-7-25(32)34/h2-11,14,18,21H,12-13,15-17H2,1H3,(H,30,35)
InChIKeyNFLOZDGNLCLQAJ-UHFFFAOYSA-N
XLogP4.10
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365123) is 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C2CC2)c1F.
What is the InChIKey of 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is NFLOZDGNLCLQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-36-24-6-4-5-22(26(24)29)15-30-28(35)23-18-33(31-27(23)21-12-13-21)17-20-10-8-19(9-11-20)16-32-14-3-2-7-25(32)34/h2-11,14,18,21H,12-13,15-17H2,1H3,(H,30,35).
What are the key properties of 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).