N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C18H20N6O4 — CID 19541833

IUPACN-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCOc1cccc(Cn2cc(NC(=O)CCn3nc([N+](=O)[O-])cc3C)cn2)c1
InChIInChI=1S/C18H20N6O4/c1-13-8-17(24(26)27)21-23(13)7-6-18(25)20-15-10-19-22(12-15)11-14-4-3-5-16(9-14)28-2/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,20,25)
InChIKeyADLPEIYKUBDTAB-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.38
Rot. Bonds8

About N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19541833) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19541833
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC NameN-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCOc1cccc(Cn2cc(NC(=O)CCn3nc([N+](=O)[O-])cc3C)cn2)c1
InChIInChI=1S/C18H20N6O4/c1-13-8-17(24(26)27)21-23(13)7-6-18(25)20-15-10-19-22(12-15)11-14-4-3-5-16(9-14)28-2/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,20,25)
InChIKeyADLPEIYKUBDTAB-UHFFFAOYSA-N
XLogP2.38
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541860
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565937
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19395579
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559692
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19544076
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pentanamide
CID 35521519
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19554225
2-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 35521443
N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 5301950
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19521281
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19528274

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19541833) is N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is COc1cccc(Cn2cc(NC(=O)CCn3nc([N+](=O)[O-])cc3C)cn2)c1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is ADLPEIYKUBDTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-13-8-17(24(26)27)21-23(13)7-6-18(25)20-15-10-19-22(12-15)11-14-4-3-5-16(9-14)28-2/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,20,25).
What are the key properties of N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 384.40 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19541833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).