(4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone

C37H35ClN4O2 — CID 155942857

IUPAC(4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2CC2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C37H35ClN4O2/c1-44-34-18-17-28(23-33(34)38)35-32(25-42(39-35)29-15-9-4-10-16-29)30-24-31(30)37(43)41-21-19-40(20-22-41)36(26-11-5-2-6-12-26)27-13-7-3-8-14-27/h2-18,23,25,30-31,36H,19-22,24H2,1H3
InChIKeyHPSLXSCVIWHDKQ-UHFFFAOYSA-N
MW603.17 g/mol
LogP7.24
Rot. Bonds8

About (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone

(4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone (PubChem CID 155942857) has the molecular formula C37H35ClN4O2 and a molecular weight of 603.17 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone
PubChem CID155942857
Molecular FormulaC37H35ClN4O2
Molecular Weight603.17 g/mol
Exact Mass602.24
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2CC2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C37H35ClN4O2/c1-44-34-18-17-28(23-33(34)38)35-32(25-42(39-35)29-15-9-4-10-16-29)30-24-31(30)37(43)41-21-19-40(20-22-41)36(26-11-5-2-6-12-26)27-13-7-3-8-14-27/h2-18,23,25,30-31,36H,19-22,24H2,1H3
InChIKeyHPSLXSCVIWHDKQ-UHFFFAOYSA-N
XLogP7.24
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.17
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone (CID 155942857) is (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone is COc1ccc(-c2nn(-c3ccccc3)cc2C2CC2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone?
The InChIKey is HPSLXSCVIWHDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O2/c1-44-34-18-17-28(23-33(34)38)35-32(25-42(39-35)29-15-9-4-10-16-29)30-24-31(30)37(43)41-21-19-40(20-22-41)36(26-11-5-2-6-12-26)27-13-7-3-8-14-27/h2-18,23,25,30-31,36H,19-22,24H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone?
(4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone has a molecular weight of 603.17 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[2-[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]cyclopropyl]methanone is sourced from PubChem (CID 155942857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).