(3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine

C18H18ClN3 — CID 69129226

IUPAC(3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
SMILESNCC[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C18H18ClN3/c19-17-7-5-15(6-8-17)18(9-10-20)14-3-1-13(2-4-14)16-11-21-22-12-16/h1-8,11-12,18H,9-10,20H2,(H,21,22)/t18-/m0/s1
InChIKeyPMSURQYNKZJHOA-SFHVURJKSA-N
MW311.82 g/mol
LogP4.21
Rot. Bonds5

About (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine

(3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine (PubChem CID 69129226) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
PubChem CID69129226
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine
SMILESNCC[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C18H18ClN3/c19-17-7-5-15(6-8-17)18(9-10-20)14-3-1-13(2-4-14)16-11-21-22-12-16/h1-8,11-12,18H,9-10,20H2,(H,21,22)/t18-/m0/s1
InChIKeyPMSURQYNKZJHOA-SFHVURJKSA-N
XLogP4.21
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine (CID 69129226) is (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine is NCC[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
The InChIKey is PMSURQYNKZJHOA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18ClN3/c19-17-7-5-15(6-8-17)18(9-10-20)14-3-1-13(2-4-14)16-11-21-22-12-16/h1-8,11-12,18H,9-10,20H2,(H,21,22)/t18-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine?
(3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine has a molecular weight of 311.82 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propan-1-amine is sourced from PubChem (CID 69129226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).