4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide

C18H15ClN4O4 — CID 19475871

IUPAC4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide
SMILESCc1ccc(Oc2cc(NC(=O)c3c(Cl)cnn3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15ClN4O4/c1-11-3-5-14(6-4-11)27-15-8-12(7-13(9-15)23(25)26)21-18(24)17-16(19)10-20-22(17)2/h3-10H,1-2H3,(H,21,24)
InChIKeySEGIHHKVOSEYSM-UHFFFAOYSA-N
MW386.80 g/mol
LogP4.33
Rot. Bonds5

About 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide

4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide (PubChem CID 19475871) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide
PubChem CID19475871
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Name4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide
SMILESCc1ccc(Oc2cc(NC(=O)c3c(Cl)cnn3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15ClN4O4/c1-11-3-5-14(6-4-11)27-15-8-12(7-13(9-15)23(25)26)21-18(24)17-16(19)10-20-22(17)2/h3-10H,1-2H3,(H,21,24)
InChIKeySEGIHHKVOSEYSM-UHFFFAOYSA-N
XLogP4.33
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 54.33
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

4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19520658
4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19476986
4-chloro-1-methyl-N-(4-nitrophenyl)pyrazole-5-carboxamide
CID 19475780
4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496221
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913
3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490129
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19544054
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide (CID 19475871) is 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide is Cc1ccc(Oc2cc(NC(=O)c3c(Cl)cnn3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide?
The InChIKey is SEGIHHKVOSEYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-11-3-5-14(6-4-11)27-15-8-12(7-13(9-15)23(25)26)21-18(24)17-16(19)10-20-22(17)2/h3-10H,1-2H3,(H,21,24).
What are the key properties of 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide has a molecular weight of 386.80 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 19475871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).