N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide

C17H22FN5O2 — CID 166733638

IUPACN-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(C)F
InChIInChI=1S/C17H22FN5O2/c1-10(18)16-15(20-17(25)14-7-19-21-11(14)2)8-23(22-16)13-5-3-12(9-24)4-6-13/h7-10,12-13H,3-6H2,1-2H3,(H,19,21)(H,20,25)
InChIKeyQESKAPNEVHETLZ-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.13
Rot. Bonds5

About N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide

N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 166733638) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID166733638
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC NameN-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(C)F
InChIInChI=1S/C17H22FN5O2/c1-10(18)16-15(20-17(25)14-7-19-21-11(14)2)8-23(22-16)13-5-3-12(9-24)4-6-13/h7-10,12-13H,3-6H2,1-2H3,(H,19,21)(H,20,25)
InChIKeyQESKAPNEVHETLZ-UHFFFAOYSA-N
XLogP3.13
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide (CID 166733638) is N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)Nc1cn(C2CCC(C=O)CC2)nc1C(C)F.
What is the InChIKey of N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is QESKAPNEVHETLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-10(18)16-15(20-17(25)14-7-19-21-11(14)2)8-23(22-16)13-5-3-12(9-24)4-6-13/h7-10,12-13H,3-6H2,1-2H3,(H,19,21)(H,20,25).
What are the key properties of N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-fluoroethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166733638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).