3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide

C25H25F4N3O4 — CID 122598513

IUPAC3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(OC(F)(F)F)c2F)C(=O)c2cc(C3CC3)nn2C)c(OC)c1
InChIInChI=1S/C25H25F4N3O4/c1-31-20(12-19(30-31)15-7-8-15)24(33)32(13-16-9-10-18(34-2)11-22(16)35-3)14-17-5-4-6-21(23(17)26)36-25(27,28)29/h4-6,9-12,15H,7-8,13-14H2,1-3H3
InChIKeyPKBPKVRIDRZRBX-UHFFFAOYSA-N
MW507.48 g/mol
LogP5.20
Rot. Bonds9

About 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide

3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 122598513) has the molecular formula C25H25F4N3O4 and a molecular weight of 507.48 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID122598513
Molecular FormulaC25H25F4N3O4
Molecular Weight507.48 g/mol
Exact Mass507.18
IUPAC Name3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCOc1ccc(CN(Cc2cccc(OC(F)(F)F)c2F)C(=O)c2cc(C3CC3)nn2C)c(OC)c1
InChIInChI=1S/C25H25F4N3O4/c1-31-20(12-19(30-31)15-7-8-15)24(33)32(13-16-9-10-18(34-2)11-22(16)35-3)14-17-5-4-6-21(23(17)26)36-25(27,28)29/h4-6,9-12,15H,7-8,13-14H2,1-3H3
InChIKeyPKBPKVRIDRZRBX-UHFFFAOYSA-N
XLogP5.20
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide (CID 122598513) is 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide is COc1ccc(CN(Cc2cccc(OC(F)(F)F)c2F)C(=O)c2cc(C3CC3)nn2C)c(OC)c1.
What is the InChIKey of 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is PKBPKVRIDRZRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O4/c1-31-20(12-19(30-31)15-7-8-15)24(33)32(13-16-9-10-18(34-2)11-22(16)35-3)14-17-5-4-6-21(23(17)26)36-25(27,28)29/h4-6,9-12,15H,7-8,13-14H2,1-3H3.
What are the key properties of 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide?
3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 507.48 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122598513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).