N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide

C16H20N4O5 — CID 19555925

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCc1ccn(CCC(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H20N4O5/c1-11-6-8-19(18-11)9-7-15(22)17-14(10-21)16(23)12-2-4-13(5-3-12)20(24)25/h2-6,8,14,16,21,23H,7,9-10H2,1H3,(H,17,22)
InChIKeyDTMALPRYVWAONX-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.70
Rot. Bonds8

About N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide (PubChem CID 19555925) 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]-3-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide
PubChem CID19555925
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCc1ccn(CCC(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H20N4O5/c1-11-6-8-19(18-11)9-7-15(22)17-14(10-21)16(23)12-2-4-13(5-3-12)20(24)25/h2-6,8,14,16,21,23H,7,9-10H2,1H3,(H,17,22)
InChIKeyDTMALPRYVWAONX-UHFFFAOYSA-N
XLogP0.70
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.70
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

3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19539639
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521685
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19521125
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
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]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519258
N-(2-chloro-5-nitrophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555815
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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide (CID 19555925) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide is Cc1ccn(CCC(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide?
The InChIKey is DTMALPRYVWAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-11-6-8-19(18-11)9-7-15(22)17-14(10-21)16(23)12-2-4-13(5-3-12)20(24)25/h2-6,8,14,16,21,23H,7,9-10H2,1H3,(H,17,22).
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 348.36 g/mol, XLogP of 0.70, 8 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]-3-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19555925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).