3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide

C16H21BrN4O — CID 120500818

IUPAC3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide
SMILESCCc1c(NC(=O)C(C)C(C)N)n[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN4O/c1-4-13-14(11-5-7-12(17)8-6-11)20-21-15(13)19-16(22)9(2)10(3)18/h5-10H,4,18H2,1-3H3,(H2,19,20,21,22)
InChIKeySESXASJLPYFOQN-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.32
Rot. Bonds5

About 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide

3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide (PubChem CID 120500818) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide
PubChem CID120500818
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide
SMILESCCc1c(NC(=O)C(C)C(C)N)n[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN4O/c1-4-13-14(11-5-7-12(17)8-6-11)20-21-15(13)19-16(22)9(2)10(3)18/h5-10H,4,18H2,1-3H3,(H2,19,20,21,22)
InChIKeySESXASJLPYFOQN-UHFFFAOYSA-N
XLogP3.32
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]pentanamide
CID 120562650
N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]piperidine-3-carboxamide;hydrochloride
CID 119323739
N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)prop-2-enamide
CID 175937897
N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-4-cyanobenzenesulfonamide
CID 71845175
3-(4-bromophenyl)-4-ethyl-1H-pyrazole-5-carboxylic acid
CID 70506447
ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate
CID 66557736
(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 119315527
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
(2R)-2-amino-N-(4-bromophenyl)pentanamide
CID 103793741
6-ethoxy-N-(4-ethyl-5-pyridin-4-yl-1H-pyrazol-3-yl)pyridine-3-carboxamide
CID 86848896
[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818452
3-amino-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-methylbutanamide
CID 104618654

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide (CID 120500818) is 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide is CCc1c(NC(=O)C(C)C(C)N)n[nH]c1-c1ccc(Br)cc1.
What is the InChIKey of 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide?
The InChIKey is SESXASJLPYFOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-4-13-14(11-5-7-12(17)8-6-11)20-21-15(13)19-16(22)9(2)10(3)18/h5-10H,4,18H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide?
3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide has a molecular weight of 365.28 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-(4-bromophenyl)-4-ethyl-1H-pyrazol-3-yl]-2-methylbutanamide is sourced from PubChem (CID 120500818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).