N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide

C27H27FN4O2 — CID 26340756

IUPACN-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)n(C)n1
InChIInChI=1S/C27H27FN4O2/c1-20-16-26(31(2)30-20)27(33)32(18-22-10-13-29-14-11-22)19-23-4-3-5-25(17-23)34-15-12-21-6-8-24(28)9-7-21/h3-11,13-14,16-17H,12,15,18-19H2,1-2H3
InChIKeySUUPFMUIXVUUMQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.73
Rot. Bonds9

About N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide

N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 26340756) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
PubChem CID26340756
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC NameN-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)n(C)n1
InChIInChI=1S/C27H27FN4O2/c1-20-16-26(31(2)30-20)27(33)32(18-22-10-13-29-14-11-22)19-23-4-3-5-25(17-23)34-15-12-21-6-8-24(28)9-7-21/h3-11,13-14,16-17H,12,15,18-19H2,1-2H3
InChIKeySUUPFMUIXVUUMQ-UHFFFAOYSA-N
XLogP4.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide (CID 26340756) is N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide is Cc1cc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)n(C)n1.
What is the InChIKey of N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is SUUPFMUIXVUUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-20-16-26(31(2)30-20)27(33)32(18-22-10-13-29-14-11-22)19-23-4-3-5-25(17-23)34-15-12-21-6-8-24(28)9-7-21/h3-11,13-14,16-17H,12,15,18-19H2,1-2H3.
What are the key properties of N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 26340756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).