1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H29F3N4O2 — CID 118356140

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C29H29F3N4O2/c1-2-3-15-38-27(21-10-5-4-6-11-21)22-12-8-13-23(17-22)34-28(37)25-18-26(29(30,31)32)35-36(25)24-14-7-9-20(16-24)19-33/h4-14,16-18,27H,2-3,15,19,33H2,1H3,(H,34,37)
InChIKeyPKUIOUWZEKKIOY-UHFFFAOYSA-N
MW522.57 g/mol
LogP6.51
Rot. Bonds10

About 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356140) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118356140
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C29H29F3N4O2/c1-2-3-15-38-27(21-10-5-4-6-11-21)22-12-8-13-23(17-22)34-28(37)25-18-26(29(30,31)32)35-36(25)24-14-7-9-20(16-24)19-33/h4-14,16-18,27H,2-3,15,19,33H2,1H3,(H,34,37)
InChIKeyPKUIOUWZEKKIOY-UHFFFAOYSA-N
XLogP6.51
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Pyrazole scaffold, 1b
CID 25218466
Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
N-(2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25216415
(S)-2-amino-N-(3-(5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574241
1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-N-((R)-1-phenylethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 44578503
1-(3-((2-aminoethylamino)methyl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46879898
N-(2-ethoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880044
N-(5-fluoro-2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880096
(+)-1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 91884591
1-(3-(aminomethyl)phenyl)-N-(4-((cyclopropylmethoxy)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355605
1-(3-(Aminomethyl)phenyl)-N-(5-((cyclopropylmethoxy)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355729
(+)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355758

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356140) is 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PKUIOUWZEKKIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-2-3-15-38-27(21-10-5-4-6-11-21)22-12-8-13-23(17-22)34-28(37)25-18-26(29(30,31)32)35-36(25)24-14-7-9-20(16-24)19-33/h4-14,16-18,27H,2-3,15,19,33H2,1H3,(H,34,37).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[butoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).