N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide

C17H20BrN3O — CID 56563826

IUPACN-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H20BrN3O/c1-4-10-21(11-13-8-6-5-7-9-13)17(22)16-14(18)15(12(2)3)19-20-16/h4-9,12H,1,10-11H2,2-3H3,(H,19,20)
InChIKeyWPVKKMJOODHJDH-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.12
Rot. Bonds6

About N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide

N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide (PubChem CID 56563826) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
PubChem CID56563826
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC NameN-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)c1n[nH]c(C(C)C)c1Br
InChIInChI=1S/C17H20BrN3O/c1-4-10-21(11-13-8-6-5-7-9-13)17(22)16-14(18)15(12(2)3)19-20-16/h4-9,12H,1,10-11H2,2-3H3,(H,19,20)
InChIKeyWPVKKMJOODHJDH-UHFFFAOYSA-N
XLogP4.12
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-propan-2-yl-N,N-bis(prop-2-enyl)-1H-pyrazole-3-carboxamide
CID 62076228
4-bromo-N-ethyl-5-propan-2-yl-N-(thiophen-2-ylmethyl)-1H-pyrazole-3-carboxamide
CID 56563157
4-bromo-N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562661
2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid
CID 130696057
N-benzyl-2,2-dichloro-N-prop-2-enylacetamide
CID 10083827
N-benzyl-2-fluoro-N-prop-2-enylprop-2-enamide
CID 71369406
2-[benzyl(prop-2-enyl)amino]propanoic acid
CID 119134454
N-benzyl-N-prop-2-enylcarbamodithioate
CID 171600521
N-benzyl-3-hydroxy-N-prop-2-enylpent-4-enamide
CID 134893638
N,2-dibenzyl-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 55669656
4-bromo-N-[4-(N-methylanilino)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567094
N-benzyl-6-ethoxy-N-prop-2-enylpyridine-3-carboxamide
CID 87002397

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide (CID 56563826) is N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide is C=CCN(Cc1ccccc1)C(=O)c1n[nH]c(C(C)C)c1Br.
What is the InChIKey of N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The InChIKey is WPVKKMJOODHJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-4-10-21(11-13-8-6-5-7-9-13)17(22)16-14(18)15(12(2)3)19-20-16/h4-9,12H,1,10-11H2,2-3H3,(H,19,20).
What are the key properties of N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide has a molecular weight of 362.27 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-5-propan-2-yl-N-prop-2-enyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56563826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).