N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H22ClF3N6O2 — CID 174557103

IUPACN-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cc(Cl)cc(C(=O)NN)c1NC(=O)c1cc(C(F)(F)F)nn1C1CCCCC1
InChIInChI=1S/C19H22ClF3N6O2/c20-11-6-10(9-24)16(13(7-11)17(30)27-25)26-18(31)14-8-15(19(21,22)23)28-29(14)12-4-2-1-3-5-12/h6-8,12H,1-5,9,24-25H2,(H,26,31)(H,27,30)
InChIKeyKVQPKJBJFFONFJ-UHFFFAOYSA-N
MW458.87 g/mol
LogP3.38
Rot. Bonds5

About N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174557103) has the molecular formula C19H22ClF3N6O2 and a molecular weight of 458.87 g/mol. Its IUPAC name is N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID174557103
Molecular FormulaC19H22ClF3N6O2
Molecular Weight458.87 g/mol
Exact Mass458.14
IUPAC NameN-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cc(Cl)cc(C(=O)NN)c1NC(=O)c1cc(C(F)(F)F)nn1C1CCCCC1
InChIInChI=1S/C19H22ClF3N6O2/c20-11-6-10(9-24)16(13(7-11)17(30)27-25)26-18(31)14-8-15(19(21,22)23)28-29(14)12-4-2-1-3-5-12/h6-8,12H,1-5,9,24-25H2,(H,26,31)(H,27,30)
InChIKeyKVQPKJBJFFONFJ-UHFFFAOYSA-N
XLogP3.38
TPSA128.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 174557103) is N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cc(Cl)cc(C(=O)NN)c1NC(=O)c1cc(C(F)(F)F)nn1C1CCCCC1.
What is the InChIKey of N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KVQPKJBJFFONFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N6O2/c20-11-6-10(9-24)16(13(7-11)17(30)27-25)26-18(31)14-8-15(19(21,22)23)28-29(14)12-4-2-1-3-5-12/h6-8,12H,1-5,9,24-25H2,(H,26,31)(H,27,30).
What are the key properties of N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 458.87 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-4-chloro-6-(hydrazinecarbonyl)phenyl]-1-cyclohexyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174557103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).