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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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).