N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide

C14H10ClN5O3S — CID 1224762

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIInChI=1S/C14H10ClN5O3S/c1-19-6-11(20(22)23)12(18-19)13(21)17-14-16-10(7-24-14)8-2-4-9(15)5-3-8/h2-7H,1H3,(H,16,17,21)
InChIKeyYFHWDFSHOGJEEG-UHFFFAOYSA-N
MW363.79 g/mol
LogP3.36
Rot. Bonds4

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 1224762) has the molecular formula C14H10ClN5O3S and a molecular weight of 363.79 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID1224762
Molecular FormulaC14H10ClN5O3S
Molecular Weight363.79 g/mol
Exact Mass363.02
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIInChI=1S/C14H10ClN5O3S/c1-19-6-11(20(22)23)12(18-19)13(21)17-14-16-10(7-24-14)8-2-4-9(15)5-3-8/h2-7H,1H3,(H,16,17,21)
InChIKeyYFHWDFSHOGJEEG-UHFFFAOYSA-N
XLogP3.36
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.79
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 1224762) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is YFHWDFSHOGJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O3S/c1-19-6-11(20(22)23)12(18-19)13(21)17-14-16-10(7-24-14)8-2-4-9(15)5-3-8/h2-7H,1H3,(H,16,17,21).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 363.79 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 1224762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).