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

C15H18N4O5 — CID 19279760

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)nn1C
InChIInChI=1S/C15H18N4O5/c1-9-7-12(17-18(9)2)15(22)16-13(8-20)14(21)10-3-5-11(6-4-10)19(23)24/h3-7,13-14,20-21H,8H2,1-2H3,(H,16,22)
InChIKeyORXKTNSHSDQBIN-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.46
Rot. Bonds6

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

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 19279760) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID19279760
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)nn1C
InChIInChI=1S/C15H18N4O5/c1-9-7-12(17-18(9)2)15(22)16-13(8-20)14(21)10-3-5-11(6-4-10)19(23)24/h3-7,13-14,20-21H,8H2,1-2H3,(H,16,22)
InChIKeyORXKTNSHSDQBIN-UHFFFAOYSA-N
XLogP0.46
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.46
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

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-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]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555925
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519258
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
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19521125
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2,4,6-trimethylphenyl)urea
CID 6611997
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 N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide (CID 19279760) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)nn1C.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is ORXKTNSHSDQBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-9-7-12(17-18(9)2)15(22)16-13(8-20)14(21)10-3-5-11(6-4-10)19(23)24/h3-7,13-14,20-21H,8H2,1-2H3,(H,16,22).
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 334.33 g/mol, XLogP of 0.46, 6 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]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 19279760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).