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

C15H17ClN4O5 — CID 19539639

IUPAC3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESO=C(CCn1cc(Cl)cn1)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17ClN4O5/c16-11-7-17-19(8-11)6-5-14(22)18-13(9-21)15(23)10-1-3-12(4-2-10)20(24)25/h1-4,7-8,13,15,21,23H,5-6,9H2,(H,18,22)
InChIKeyAGTRGLVJQNLPLB-UHFFFAOYSA-N
MW368.78 g/mol
LogP1.05
Rot. Bonds8

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

3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (PubChem CID 19539639) has the molecular formula C15H17ClN4O5 and a molecular weight of 368.78 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
PubChem CID19539639
Molecular FormulaC15H17ClN4O5
Molecular Weight368.78 g/mol
Exact Mass368.09
IUPAC Name3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESO=C(CCn1cc(Cl)cn1)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17ClN4O5/c16-11-7-17-19(8-11)6-5-14(22)18-13(9-21)15(23)10-1-3-12(4-2-10)20(24)25/h1-4,7-8,13,15,21,23H,5-6,9H2,(H,18,22)
InChIKeyAGTRGLVJQNLPLB-UHFFFAOYSA-N
XLogP1.05
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 51.05
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]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555925
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
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
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
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
[9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium
CID 146269157
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521685
[11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride
CID 146269171
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide
CID 19539686

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (CID 19539639) is 3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is O=C(CCn1cc(Cl)cn1)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The InChIKey is AGTRGLVJQNLPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O5/c16-11-7-17-19(8-11)6-5-14(22)18-13(9-21)15(23)10-1-3-12(4-2-10)20(24)25/h1-4,7-8,13,15,21,23H,5-6,9H2,(H,18,22).
What are the key properties of 3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide has a molecular weight of 368.78 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is sourced from PubChem (CID 19539639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).