N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H29F3N4O3 — CID 90975142

IUPACN-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C3(CCN(C)CCO)CC3)cc2)cc1
InChIInChI=1S/C26H29F3N4O3/c1-32(15-16-34)14-13-25(11-12-25)18-3-5-19(6-4-18)30-24(35)22-17-23(26(27,28)29)31-33(22)20-7-9-21(36-2)10-8-20/h3-10,17,34H,11-16H2,1-2H3,(H,30,35)
InChIKeyNTDYNVNLEOAGLF-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.50
Rot. Bonds10

About N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 90975142) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID90975142
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC NameN-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C3(CCN(C)CCO)CC3)cc2)cc1
InChIInChI=1S/C26H29F3N4O3/c1-32(15-16-34)14-13-25(11-12-25)18-3-5-19(6-4-18)30-24(35)22-17-23(26(27,28)29)31-33(22)20-7-9-21(36-2)10-8-20/h3-10,17,34H,11-16H2,1-2H3,(H,30,35)
InChIKeyNTDYNVNLEOAGLF-UHFFFAOYSA-N
XLogP4.50
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 90975142) is N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C3(CCN(C)CCO)CC3)cc2)cc1.
What is the InChIKey of N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NTDYNVNLEOAGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-32(15-16-34)14-13-25(11-12-25)18-3-5-19(6-4-18)30-24(35)22-17-23(26(27,28)29)31-33(22)20-7-9-21(36-2)10-8-20/h3-10,17,34H,11-16H2,1-2H3,(H,30,35).
What are the key properties of N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-[2-hydroxyethyl(methyl)amino]ethyl]cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 90975142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).