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

C18H17F2N5O4S — CID 75400777

IUPACN-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1
InChIInChI=1S/C18H17F2N5O4S/c1-4-24-15(14(25(27)28)9(2)23-24)16(26)22-18-21-13(10(3)30-18)11-5-7-12(8-6-11)29-17(19)20/h5-8,17H,4H2,1-3H3,(H,21,22,26)
InChIKeyIFIBAGBTFQWAHH-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.41
Rot. Bonds7

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

N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 75400777) has the molecular formula C18H17F2N5O4S and a molecular weight of 437.43 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
PubChem CID75400777
Molecular FormulaC18H17F2N5O4S
Molecular Weight437.43 g/mol
Exact Mass437.10
IUPAC NameN-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1
InChIInChI=1S/C18H17F2N5O4S/c1-4-24-15(14(25(27)28)9(2)23-24)16(26)22-18-21-13(10(3)30-18)11-5-7-12(8-6-11)29-17(19)20/h5-8,17H,4H2,1-3H3,(H,21,22,26)
InChIKeyIFIBAGBTFQWAHH-UHFFFAOYSA-N
XLogP4.41
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 119693574
N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 52684564
N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 35540458
N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 75468978
N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119693581
N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476493
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476515
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515829
4-amino-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587389
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
CID 7916016
N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-fluoro-2-methoxybenzamide
CID 31122981
(2S)-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-imidazol-1-ylpropanamide
CID 51959491

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide (CID 75400777) is N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide is CCn1nc(C)c([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1.
What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is IFIBAGBTFQWAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O4S/c1-4-24-15(14(25(27)28)9(2)23-24)16(26)22-18-21-13(10(3)30-18)11-5-7-12(8-6-11)29-17(19)20/h5-8,17H,4H2,1-3H3,(H,21,22,26).
What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide?
N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 75400777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).