N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C13H17F3N4O — CID 4772507

IUPACN-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCCC1CCC(=NNC(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C13H17F3N4O/c1-2-8-3-5-9(6-4-8)17-20-12(21)10-7-11(19-18-10)13(14,15)16/h7-8H,2-6H2,1H3,(H,18,19)(H,20,21)/b17-9-
InChIKeyVUGRMOVJPCIXHA-MFOYZWKCSA-N
MW302.30 g/mol
LogP3.11
Rot. Bonds3

About N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 4772507) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID4772507
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC NameN-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCCC1CCC(=NNC(=O)c2cc(C(F)(F)F)[nH]n2)CC1
InChIInChI=1S/C13H17F3N4O/c1-2-8-3-5-9(6-4-8)17-20-12(21)10-7-11(19-18-10)13(14,15)16/h7-8H,2-6H2,1H3,(H,18,19)(H,20,21)/b17-9-
InChIKeyVUGRMOVJPCIXHA-MFOYZWKCSA-N
XLogP3.11
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 4772507) is N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is CCC1CCC(=NNC(=O)c2cc(C(F)(F)F)[nH]n2)CC1.
What is the InChIKey of N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VUGRMOVJPCIXHA-MFOYZWKCSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-2-8-3-5-9(6-4-8)17-20-12(21)10-7-11(19-18-10)13(14,15)16/h7-8H,2-6H2,1H3,(H,18,19)(H,20,21)/b17-9-.
What are the key properties of N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 302.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylcyclohexylidene)amino]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 4772507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).