N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide

C15H18N4O3 — CID 2225443

IUPACN-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide
SMILESCc1c([C@H](C)NC(=O)Cc2ccccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C15H18N4O3/c1-10(13-9-16-18(3)11(13)2)17-15(20)8-12-6-4-5-7-14(12)19(21)22/h4-7,9-10H,8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeySCFUMSHAXIBTQY-JTQLQIEISA-N
MW302.33 g/mol
LogP2.06
Rot. Bonds5

About N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide

N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide (PubChem CID 2225443) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide
PubChem CID2225443
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide
SMILESCc1c([C@H](C)NC(=O)Cc2ccccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C15H18N4O3/c1-10(13-9-16-18(3)11(13)2)17-15(20)8-12-6-4-5-7-14(12)19(21)22/h4-7,9-10H,8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeySCFUMSHAXIBTQY-JTQLQIEISA-N
XLogP2.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanamine
CID 79579430
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19469043
(3S)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-methyl-5-phenylpentanamide
CID 94800927
(3R)-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-methyl-5-phenylpentanamide
CID 94800929
N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]butanamide
CID 1247509
N-(1-hydroxypropan-2-yl)-2-(2-nitrophenyl)acetamide
CID 43418816
(2S)-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-phenoxypropanamide
CID 29183103
2-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]phenol
CID 19627463
2-(2-nitrophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 874422
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
2-(2-nitrophenyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 134060695
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 42997256

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide (CID 2225443) is N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide is Cc1c([C@H](C)NC(=O)Cc2ccccc2[N+](=O)[O-])cnn1C.
What is the InChIKey of N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide?
The InChIKey is SCFUMSHAXIBTQY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N4O3/c1-10(13-9-16-18(3)11(13)2)17-15(20)8-12-6-4-5-7-14(12)19(21)22/h4-7,9-10H,8H2,1-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide?
N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 302.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 2225443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).