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

C16H20N4O5 — CID 19280866

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H20N4O5/c1-3-19-10(2)13(8-17-19)16(23)18-14(9-21)15(22)11-4-6-12(7-5-11)20(24)25/h4-8,14-15,21-22H,3,9H2,1-2H3,(H,18,23)
InChIKeySURNVPXRGLTOAA-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.94
Rot. Bonds7

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

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide (PubChem CID 19280866) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
PubChem CID19280866
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
SMILESCCn1ncc(C(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H20N4O5/c1-3-19-10(2)13(8-17-19)16(23)18-14(9-21)15(22)11-4-6-12(7-5-11)20(24)25/h4-8,14-15,21-22H,3,9H2,1-2H3,(H,18,23)
InChIKeySURNVPXRGLTOAA-UHFFFAOYSA-N
XLogP0.94
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.94
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'}

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Related Compounds

4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide
CID 19476787
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279760
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-(1-ethyl-3-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416540
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
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
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
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
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416783
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
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide (CID 19280866) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide is CCn1ncc(C(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
The InChIKey is SURNVPXRGLTOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-3-19-10(2)13(8-17-19)16(23)18-14(9-21)15(22)11-4-6-12(7-5-11)20(24)25/h4-8,14-15,21-22H,3,9H2,1-2H3,(H,18,23).
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 19280866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).