(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C19H25BrN4O2 — CID 56566868

IUPAC(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3n[nH]c(C(C)C)c3Br)CC2)cc1
InChIInChI=1S/C19H25BrN4O2/c1-13(2)17-16(20)18(22-21-17)19(25)24-10-4-9-23(11-12-24)14-5-7-15(26-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,21,22)
InChIKeyGYQUUQIZIYEDHZ-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.66
Rot. Bonds4

About (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 56566868) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID56566868
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Name(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3n[nH]c(C(C)C)c3Br)CC2)cc1
InChIInChI=1S/C19H25BrN4O2/c1-13(2)17-16(20)18(22-21-17)19(25)24-10-4-9-23(11-12-24)14-5-7-15(26-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,21,22)
InChIKeyGYQUUQIZIYEDHZ-UHFFFAOYSA-N
XLogP3.66
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 56567212
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 56567186
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 56559800
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56560419
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 56564765
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856445
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 56567572
(3,6-dichloro-2-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51148520
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 56566868) is (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)c3n[nH]c(C(C)C)c3Br)CC2)cc1.
What is the InChIKey of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GYQUUQIZIYEDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2/c1-13(2)17-16(20)18(22-21-17)19(25)24-10-4-9-23(11-12-24)14-5-7-15(26-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,21,22).
What are the key properties of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 421.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56566868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).