1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate

C12H13N5O4 — CID 141062498

IUPAC1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate
SMILESCC(CNc1ncccc1[N+](=O)[O-])OC(=O)c1cn[nH]c1
InChIInChI=1S/C12H13N5O4/c1-8(21-12(18)9-6-15-16-7-9)5-14-11-10(17(19)20)3-2-4-13-11/h2-4,6-8H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyXXALWSISDICRTC-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.37
Rot. Bonds6

About 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate

1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate (PubChem CID 141062498) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate
PubChem CID141062498
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate
SMILESCC(CNc1ncccc1[N+](=O)[O-])OC(=O)c1cn[nH]c1
InChIInChI=1S/C12H13N5O4/c1-8(21-12(18)9-6-15-16-7-9)5-14-11-10(17(19)20)3-2-4-13-11/h2-4,6-8H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyXXALWSISDICRTC-UHFFFAOYSA-N
XLogP1.37
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
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

2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 22954656
3-nitro-N-(2-piperidin-1-ylpropyl)pyridin-2-amine
CID 54899365
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
1-(4-fluorophenoxy)-3-[(3-nitro-2-pyridinyl)amino]propan-2-ol
CID 47072410
1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
CID 133307479
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
4-[1-hydroxy-2-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 11608792
3-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate?
The IUPAC name of 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate (CID 141062498) is 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate?
The canonical SMILES for 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate is CC(CNc1ncccc1[N+](=O)[O-])OC(=O)c1cn[nH]c1.
What is the InChIKey of 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate?
The InChIKey is XXALWSISDICRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-8(21-12(18)9-6-15-16-7-9)5-14-11-10(17(19)20)3-2-4-13-11/h2-4,6-8H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate?
1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitro-2-pyridinyl)amino]propan-2-yl 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 141062498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).