[4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H33ClN4O2 — CID 164621821

IUPAC[4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C26H33ClN4O2/c1-26(2,3)24-17-22(19-8-11-23(33-5)21(27)16-19)31(28-24)20-9-6-18(7-10-20)25(32)30-14-12-29(4)13-15-30/h6-11,16,22H,12-15,17H2,1-5H3
InChIKeyMNWIQXDNMLDMNE-UHFFFAOYSA-N
MW469.03 g/mol
LogP5.09
Rot. Bonds4

About [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164621821) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID164621821
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC Name[4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C26H33ClN4O2/c1-26(2,3)24-17-22(19-8-11-23(33-5)21(27)16-19)31(28-24)20-9-6-18(7-10-20)25(32)30-14-12-29(4)13-15-30/h6-11,16,22H,12-15,17H2,1-5H3
InChIKeyMNWIQXDNMLDMNE-UHFFFAOYSA-N
XLogP5.09
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 164621821) is [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1Cl.
What is the InChIKey of [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MNWIQXDNMLDMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O2/c1-26(2,3)24-17-22(19-8-11-23(33-5)21(27)16-19)31(28-24)20-9-6-18(7-10-20)25(32)30-14-12-29(4)13-15-30/h6-11,16,22H,12-15,17H2,1-5H3.
What are the key properties of [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 469.03 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-tert-butyl-3-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164621821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).