3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide

C19H17ClN4O4 — CID 19539558

IUPAC3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)CCn2cc(Cl)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O4/c1-13-4-2-3-5-18(13)28-17-9-15(8-16(10-17)24(26)27)22-19(25)6-7-23-12-14(20)11-21-23/h2-5,8-12H,6-7H2,1H3,(H,22,25)
InChIKeyPMWHTFWKKKOOKI-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.57
Rot. Bonds7

About 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide

3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide (PubChem CID 19539558) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
PubChem CID19539558
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
SMILESCc1ccccc1Oc1cc(NC(=O)CCn2cc(Cl)cn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O4/c1-13-4-2-3-5-18(13)28-17-9-15(8-16(10-17)24(26)27)22-19(25)6-7-23-12-14(20)11-21-23/h2-5,8-12H,6-7H2,1H3,(H,22,25)
InChIKeyPMWHTFWKKKOOKI-UHFFFAOYSA-N
XLogP4.57
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539679
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19542075
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569914
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
3-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19541820
3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471361
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
4-[(4-chloropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]benzamide
CID 17021971
2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500742
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
CID 19498633
2,5-dimethyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19481322

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide (CID 19539558) is 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide is Cc1ccccc1Oc1cc(NC(=O)CCn2cc(Cl)cn2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide?
The InChIKey is PMWHTFWKKKOOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-13-4-2-3-5-18(13)28-17-9-15(8-16(10-17)24(26)27)22-19(25)6-7-23-12-14(20)11-21-23/h2-5,8-12H,6-7H2,1H3,(H,22,25).
What are the key properties of 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide?
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 400.82 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19539558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).