4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine

C24H31ClN4 — CID 158061129

IUPAC4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(NC(C)C)CC1.Clc1ccc(-c2[nH]ncc2-c2ccncc2)cc1
InChIInChI=1S/C14H10ClN3.C10H21N/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10;1-8(2)11-10-6-4-9(3)5-7-10/h1-9H,(H,17,18);8-11H,4-7H2,1-3H3
InChIKeyFKQRDCFDHQTMAL-UHFFFAOYSA-N
MW410.99 g/mol
LogP6.36
Rot. Bonds4

About 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine

4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine (PubChem CID 158061129) has the molecular formula C24H31ClN4 and a molecular weight of 410.99 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine
PubChem CID158061129
Molecular FormulaC24H31ClN4
Molecular Weight410.99 g/mol
Exact Mass410.22
IUPAC Name4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(NC(C)C)CC1.Clc1ccc(-c2[nH]ncc2-c2ccncc2)cc1
InChIInChI=1S/C14H10ClN3.C10H21N/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10;1-8(2)11-10-6-4-9(3)5-7-10/h1-9H,(H,17,18);8-11H,4-7H2,1-3H3
InChIKeyFKQRDCFDHQTMAL-UHFFFAOYSA-N
XLogP6.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine (CID 158061129) is 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine is CC1CCC(NC(C)C)CC1.Clc1ccc(-c2[nH]ncc2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine?
The InChIKey is FKQRDCFDHQTMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3.C10H21N/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10;1-8(2)11-10-6-4-9(3)5-7-10/h1-9H,(H,17,18);8-11H,4-7H2,1-3H3.
What are the key properties of 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine?
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine has a molecular weight of 410.99 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyridine;4-methyl-N-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 158061129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).