N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide

C14H9Cl2N5O3S — CID 155524177

IUPACN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C14H9Cl2N5O3S/c1-20-12(11(5-17-20)21(23)24)13(22)19-14-18-10(6-25-14)7-2-3-8(15)9(16)4-7/h2-6H,1H3,(H,18,19,22)
InChIKeyRXTSCMFMLZMDPR-UHFFFAOYSA-N
MW398.23 g/mol
LogP4.01
Rot. Bonds4

About N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide

N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 155524177) has the molecular formula C14H9Cl2N5O3S and a molecular weight of 398.23 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID155524177
Molecular FormulaC14H9Cl2N5O3S
Molecular Weight398.23 g/mol
Exact Mass396.98
IUPAC NameN-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C14H9Cl2N5O3S/c1-20-12(11(5-17-20)21(23)24)13(22)19-14-18-10(6-25-14)7-2-3-8(15)9(16)4-7/h2-6H,1H3,(H,18,19,22)
InChIKeyRXTSCMFMLZMDPR-UHFFFAOYSA-N
XLogP4.01
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 54.01
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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 155524177) is N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is RXTSCMFMLZMDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N5O3S/c1-20-12(11(5-17-20)21(23)24)13(22)19-14-18-10(6-25-14)7-2-3-8(15)9(16)4-7/h2-6H,1H3,(H,18,19,22).
What are the key properties of N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 398.23 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 155524177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).