2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide

C14H16BrN3O — CID 62854367

IUPAC2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
SMILESCCC(Br)C(=O)NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C14H16BrN3O/c1-2-12(15)14(19)16-9-10-3-5-11(6-4-10)13-7-8-17-18-13/h3-8,12H,2,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyJNOHIOONLFSNNJ-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.87
Rot. Bonds5

About 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide

2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide (PubChem CID 62854367) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
PubChem CID62854367
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
SMILESCCC(Br)C(=O)NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C14H16BrN3O/c1-2-12(15)14(19)16-9-10-3-5-11(6-4-10)13-7-8-17-18-13/h3-8,12H,2,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyJNOHIOONLFSNNJ-UHFFFAOYSA-N
XLogP2.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 61241755
2-cyclopropyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 79506463
3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 63141348
3-methyl-2-[(2-phenylacetyl)amino]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 55839808
3-amino-3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 64677992
1-amino-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 61239452
1-(dicyclopropylmethyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 71893433
3-chloro-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiophene-2-carboxamide
CID 80645088
2-methoxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]benzamide
CID 164945781
4-ethyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]morpholine-2-carboxamide
CID 71984592
1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 95134453
3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 102779045

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide?
The IUPAC name of 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide (CID 62854367) is 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide?
The canonical SMILES for 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide is CCC(Br)C(=O)NCc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide?
The InChIKey is JNOHIOONLFSNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-2-12(15)14(19)16-9-10-3-5-11(6-4-10)13-7-8-17-18-13/h3-8,12H,2,9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide?
2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide has a molecular weight of 322.21 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 62854367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).