3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide

C11H13ClN6O3 — CID 4768899

IUPAC3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
SMILESCn1cc(CNC(=O)CCn2cc(Cl)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C11H13ClN6O3/c1-16-6-8(5-14-16)4-13-10(19)2-3-17-7-9(12)11(15-17)18(20)21/h5-7H,2-4H2,1H3,(H,13,19)
InChIKeyLUTGRAUIXAINAH-UHFFFAOYSA-N
MW312.72 g/mol
LogP0.88
Rot. Bonds6

About 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide

3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide (PubChem CID 4768899) has the molecular formula C11H13ClN6O3 and a molecular weight of 312.72 g/mol. Its IUPAC name is 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
PubChem CID4768899
Molecular FormulaC11H13ClN6O3
Molecular Weight312.72 g/mol
Exact Mass312.07
IUPAC Name3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
SMILESCn1cc(CNC(=O)CCn2cc(Cl)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C11H13ClN6O3/c1-16-6-8(5-14-16)4-13-10(19)2-3-17-7-9(12)11(15-17)18(20)21/h5-7H,2-4H2,1H3,(H,13,19)
InChIKeyLUTGRAUIXAINAH-UHFFFAOYSA-N
XLogP0.88
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 50.88
H-Bond Donors ≤ 51
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-chloro-3-methylpyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19544017
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 17023982
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 19521275
N-[(1R)-1-(1-adamantyl)propyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 40726749
5-bromo-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 107909826
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
1,5-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19266472
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloro-3-nitropyrazol-1-yl)propanamide
CID 98272733
2-(3-methyl-4-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19533089
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19331359
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide (CID 4768899) is 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide is Cn1cc(CNC(=O)CCn2cc(Cl)c([N+](=O)[O-])n2)cn1.
What is the InChIKey of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
The InChIKey is LUTGRAUIXAINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O3/c1-16-6-8(5-14-16)4-13-10(19)2-3-17-7-9(12)11(15-17)18(20)21/h5-7H,2-4H2,1H3,(H,13,19).
What are the key properties of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide?
3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide has a molecular weight of 312.72 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 4768899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).