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

C14H15N5O7 — CID 19264022

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H15N5O7/c1-17-6-11(19(25)26)12(16-17)14(22)15-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,20-21H,7H2,1H3,(H,15,22)
InChIKeyCHJAJPOIMMKVDP-UHFFFAOYSA-N
MW365.30 g/mol
LogP0.06
Rot. Bonds7

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

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 19264022) has the molecular formula C14H15N5O7 and a molecular weight of 365.30 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID19264022
Molecular FormulaC14H15N5O7
Molecular Weight365.30 g/mol
Exact Mass365.10
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H15N5O7/c1-17-6-11(19(25)26)12(16-17)14(22)15-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,20-21H,7H2,1H3,(H,15,22)
InChIKeyCHJAJPOIMMKVDP-UHFFFAOYSA-N
XLogP0.06
TPSA173.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

1-(1-adamantyl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-4-nitropyrazole-3-carboxamide
CID 19266019
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]acetamide
CID 4335
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19521125
4-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803714
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
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
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]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274142
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521685

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 19264022) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=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]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is CHJAJPOIMMKVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O7/c1-17-6-11(19(25)26)12(16-17)14(22)15-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,20-21H,7H2,1H3,(H,15,22).
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 365.30 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19264022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).