N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C19H23F3N4O2 — CID 90120795

IUPACN-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOC1CCC(N(Cc2cccc(N)c2)C(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C19H23F3N4O2/c1-28-15-7-5-14(6-8-15)26(11-12-3-2-4-13(23)9-12)18(27)16-10-17(25-24-16)19(20,21)22/h2-4,9-10,14-15H,5-8,11,23H2,1H3,(H,24,25)
InChIKeyZGFUQEVOZSIBHQ-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.61
Rot. Bonds5

About N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 90120795) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID90120795
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC NameN-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCOC1CCC(N(Cc2cccc(N)c2)C(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C19H23F3N4O2/c1-28-15-7-5-14(6-8-15)26(11-12-3-2-4-13(23)9-12)18(27)16-10-17(25-24-16)19(20,21)22/h2-4,9-10,14-15H,5-8,11,23H2,1H3,(H,24,25)
InChIKeyZGFUQEVOZSIBHQ-UHFFFAOYSA-N
XLogP3.61
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120785
N-[(3-aminophenyl)methyl]-N-cyclopropyl-1H-pyrazole-4-carboxamide
CID 63086101
N-[(3-aminophenyl)methyl]-N-cyclopropylthiadiazole-5-carboxamide
CID 65215763
N-cyclopropyl-5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-3-carboxamide
CID 71914873
N-[(3-aminophenyl)methyl]-5-bromo-N-cyclopropylpyridine-2-carboxamide
CID 62960207
3-amino-N-benzyl-N-cyclopropylbenzamide
CID 43574369
N-[(3-aminophenyl)methyl]-N-cyclopropyl-4-ethylthiadiazole-5-carboxamide
CID 65205920
N-[(3-aminophenyl)methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
CID 66129017
1-[(3-aminophenyl)methyl]-1-cyclopropyl-3,3-diethylurea
CID 79154554
tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 69427895
N-[(3-aminophenyl)methyl]-N,2-dicyclopropylpropanamide
CID 83146723
N,N-dimethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 1229878

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 90120795) is N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is COC1CCC(N(Cc2cccc(N)c2)C(=O)c2cc(C(F)(F)F)[nH]n2)CC1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is ZGFUQEVOZSIBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-28-15-7-5-14(6-8-15)26(11-12-3-2-4-13(23)9-12)18(27)16-10-17(25-24-16)19(20,21)22/h2-4,9-10,14-15H,5-8,11,23H2,1H3,(H,24,25).
What are the key properties of N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90120795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).