4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide

C15H17BrN4O5 — CID 19476787

IUPAC4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17BrN4O5/c1-2-19-13(11(16)7-17-19)15(23)18-12(8-21)14(22)9-3-5-10(6-4-9)20(24)25/h3-7,12,14,21-22H,2,8H2,1H3,(H,18,23)
InChIKeyCCMBZMVBXDXJNX-UHFFFAOYSA-N
MW413.23 g/mol
LogP1.40
Rot. Bonds7

About 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide

4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide (PubChem CID 19476787) has the molecular formula C15H17BrN4O5 and a molecular weight of 413.23 g/mol. Its IUPAC name is 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide
PubChem CID19476787
Molecular FormulaC15H17BrN4O5
Molecular Weight413.23 g/mol
Exact Mass412.04
IUPAC Name4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17BrN4O5/c1-2-19-13(11(16)7-17-19)15(23)18-12(8-21)14(22)9-3-5-10(6-4-9)20(24)25/h3-7,12,14,21-22H,2,8H2,1H3,(H,18,23)
InChIKeyCCMBZMVBXDXJNX-UHFFFAOYSA-N
XLogP1.40
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280866
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279760
4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide
CID 35522789
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-pyrazole-5-carboxamide
CID 19479404
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-ethyl-5-propylthiophene-2-carboxamide
CID 97098923

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide (CID 19476787) is 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is CCMBZMVBXDXJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O5/c1-2-19-13(11(16)7-17-19)15(23)18-12(8-21)14(22)9-3-5-10(6-4-9)20(24)25/h3-7,12,14,21-22H,2,8H2,1H3,(H,18,23).
What are the key properties of 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide?
4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 413.23 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 19476787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).