(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone

C27H25BrClN5O2S — CID 22474474

IUPAC(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCN(C(=O)c3cccc(Br)c3)C(C)C2)cnn1-c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C27H25BrClN5O2S/c1-3-24-22(14-30-34(24)27-31-23(16-37-27)18-7-9-21(29)10-8-18)26(36)32-11-12-33(17(2)15-32)25(35)19-5-4-6-20(28)13-19/h4-10,13-14,16-17H,3,11-12,15H2,1-2H3
InChIKeyPFHMQUVXDQKTSO-UHFFFAOYSA-N
MW598.95 g/mol
LogP5.96
Rot. Bonds5

About (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone

(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 22474474) has the molecular formula C27H25BrClN5O2S and a molecular weight of 598.95 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
PubChem CID22474474
Molecular FormulaC27H25BrClN5O2S
Molecular Weight598.95 g/mol
Exact Mass597.06
IUPAC Name(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
SMILESCCc1c(C(=O)N2CCN(C(=O)c3cccc(Br)c3)C(C)C2)cnn1-c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C27H25BrClN5O2S/c1-3-24-22(14-30-34(24)27-31-23(16-37-27)18-7-9-21(29)10-8-18)26(36)32-11-12-33(17(2)15-32)25(35)19-5-4-6-20(28)13-19/h4-10,13-14,16-17H,3,11-12,15H2,1-2H3
InChIKeyPFHMQUVXDQKTSO-UHFFFAOYSA-N
XLogP5.96
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone (CID 22474474) is (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone is CCc1c(C(=O)N2CCN(C(=O)c3cccc(Br)c3)C(C)C2)cnn1-c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is PFHMQUVXDQKTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN5O2S/c1-3-24-22(14-30-34(24)27-31-23(16-37-27)18-7-9-21(29)10-8-18)26(36)32-11-12-33(17(2)15-32)25(35)19-5-4-6-20(28)13-19/h4-10,13-14,16-17H,3,11-12,15H2,1-2H3.
What are the key properties of (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone?
(3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 598.95 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-ethylpyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 22474474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).