N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide

C22H20F3N3O3 — CID 42686544

IUPACN-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2c(-c3ccc(C(F)(F)F)cc3)n[nH]c2C2CC2)c1
InChIInChI=1S/C22H20F3N3O3/c1-30-16-9-14(10-17(11-16)31-2)21(29)26-20-18(12-3-4-12)27-28-19(20)13-5-7-15(8-6-13)22(23,24)25/h5-12H,3-4H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyXXHUMLZAXYHFRN-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.24
Rot. Bonds6

About N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide

N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide (PubChem CID 42686544) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide
PubChem CID42686544
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC NameN-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2c(-c3ccc(C(F)(F)F)cc3)n[nH]c2C2CC2)c1
InChIInChI=1S/C22H20F3N3O3/c1-30-16-9-14(10-17(11-16)31-2)21(29)26-20-18(12-3-4-12)27-28-19(20)13-5-7-15(8-6-13)22(23,24)25/h5-12H,3-4H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyXXHUMLZAXYHFRN-UHFFFAOYSA-N
XLogP5.24
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3-propan-2-ylurea
CID 42874359
3-methoxy-N-[5-(oxan-4-yl)-3-phenyl-1H-pyrazol-4-yl]benzamide
CID 42687643
N-(5-cyclopropyl-3-phenyl-1H-pyrazol-4-yl)-3,4-dimethoxybenzamide
CID 42874460
4-chloro-N-[3-(3,4-dimethoxyphenyl)-5-(oxan-4-yl)-1H-pyrazol-4-yl]benzamide
CID 42874002
1-[3-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1H-pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42687367
2-(4-chlorophenoxy)-N-[5-cyclopropyl-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]acetamide
CID 42687695
3-chloro-N-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]benzamide
CID 42686831
N-(5-cyclopropyl-3-phenyl-1H-pyrazol-4-yl)-2-methoxyacetamide
CID 42687630
N-[5-cyclopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]cyclopentanecarboxamide
CID 42685663
N-[5-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-2-(4-methoxyphenyl)acetamide
CID 42874188
4-chloro-N-[5-propyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzamide
CID 42686565
2-cyclopentyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetamide
CID 42686510

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide (CID 42686544) is N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2c(-c3ccc(C(F)(F)F)cc3)n[nH]c2C2CC2)c1.
What is the InChIKey of N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide?
The InChIKey is XXHUMLZAXYHFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-30-16-9-14(10-17(11-16)31-2)21(29)26-20-18(12-3-4-12)27-28-19(20)13-5-7-15(8-6-13)22(23,24)25/h5-12H,3-4H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide?
N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide has a molecular weight of 431.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 42686544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).