cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine

C21H23ClN4 — CID 90714150

IUPACcis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine
SMILESN[C@H]1CCC[C@@H](c2[nH]nc(-c3cccc(Cl)c3)c2-c2ccncc2)CC1
InChIInChI=1S/C21H23ClN4/c22-17-5-1-4-16(13-17)21-19(14-9-11-24-12-10-14)20(25-26-21)15-3-2-6-18(23)8-7-15/h1,4-5,9-13,15,18H,2-3,6-8,23H2,(H,25,26)/t15-,18+/m1/s1
InChIKeyPMYJKHWEMYWWLV-QAPCUYQASA-N
MW366.90 g/mol
LogP5.17
Rot. Bonds3

About cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine

cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine (PubChem CID 90714150) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Namecis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine
PubChem CID90714150
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Namecis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine
SMILESN[C@H]1CCC[C@@H](c2[nH]nc(-c3cccc(Cl)c3)c2-c2ccncc2)CC1
InChIInChI=1S/C21H23ClN4/c22-17-5-1-4-16(13-17)21-19(14-9-11-24-12-10-14)20(25-26-21)15-3-2-6-18(23)8-7-15/h1,4-5,9-13,15,18H,2-3,6-8,23H2,(H,25,26)/t15-,18+/m1/s1
InChIKeyPMYJKHWEMYWWLV-QAPCUYQASA-N
XLogP5.17
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(3-chlorophenyl)-5-cycloheptyl-1H-pyrazol-3-amine
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N-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptyl]-2-methoxyacetamide
CID 22954116
4-[3-(4-chlorophenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridine
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4-(3-chlorophenyl)-5-cyclopropyl-1H-pyrazole
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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine?
The IUPAC name of cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine (CID 90714150) is cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine is N[C@H]1CCC[C@@H](c2[nH]nc(-c3cccc(Cl)c3)c2-c2ccncc2)CC1.
What is the InChIKey of cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine?
The InChIKey is PMYJKHWEMYWWLV-QAPCUYQASA-N. The full InChI is InChI=1S/C21H23ClN4/c22-17-5-1-4-16(13-17)21-19(14-9-11-24-12-10-14)20(25-26-21)15-3-2-6-18(23)8-7-15/h1,4-5,9-13,15,18H,2-3,6-8,23H2,(H,25,26)/t15-,18+/m1/s1.
What are the key properties of cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine?
cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine has a molecular weight of 366.90 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-4-[3-(3-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 90714150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).