(3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone

C16H19BrN4O — CID 90506422

IUPAC(3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
SMILESCc1n[nH]c(C)c1N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H19BrN4O/c1-11-15(12(2)19-18-11)20-6-8-21(9-7-20)16(22)13-4-3-5-14(17)10-13/h3-5,10H,6-9H2,1-2H3,(H,18,19)
InChIKeyFESQQHJLWZYZDN-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.75
Rot. Bonds2

About (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone

(3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone (PubChem CID 90506422) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
PubChem CID90506422
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name(3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
SMILESCc1n[nH]c(C)c1N1CCN(C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C16H19BrN4O/c1-11-15(12(2)19-18-11)20-6-8-21(9-7-20)16(22)13-4-3-5-14(17)10-13/h3-5,10H,6-9H2,1-2H3,(H,18,19)
InChIKeyFESQQHJLWZYZDN-UHFFFAOYSA-N
XLogP2.75
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506372
(3,4-difluorophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506426
(4-tert-butylphenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506399
1-(3-bromophenyl)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506368
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane
CID 164879177
(3-bromophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91914523
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
(3-bromophenyl)-[4-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 71779967
methyl 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoate
CID 171466139
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 90506433
(3-bromophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 91887727

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone (CID 90506422) is (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone is Cc1n[nH]c(C)c1N1CCN(C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone?
The InChIKey is FESQQHJLWZYZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-11-15(12(2)19-18-11)20-6-8-21(9-7-20)16(22)13-4-3-5-14(17)10-13/h3-5,10H,6-9H2,1-2H3,(H,18,19).
What are the key properties of (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone?
(3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone has a molecular weight of 363.26 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90506422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).