1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide

C20H16ClN5O4S — CID 19276739

IUPAC1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide
SMILESN#Cc1c(NC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)sc2c1CCCC2
InChIInChI=1S/C20H16ClN5O4S/c21-15-9-12(26(28)29)5-6-17(15)30-11-25-8-7-16(24-25)19(27)23-20-14(10-22)13-3-1-2-4-18(13)31-20/h5-9H,1-4,11H2,(H,23,27)
InChIKeyFNRZVUSCSPRHJS-UHFFFAOYSA-N
MW457.90 g/mol
LogP4.55
Rot. Bonds6

About 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide

1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide (PubChem CID 19276739) has the molecular formula C20H16ClN5O4S and a molecular weight of 457.90 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide
PubChem CID19276739
Molecular FormulaC20H16ClN5O4S
Molecular Weight457.90 g/mol
Exact Mass457.06
IUPAC Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide
SMILESN#Cc1c(NC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)sc2c1CCCC2
InChIInChI=1S/C20H16ClN5O4S/c21-15-9-12(26(28)29)5-6-17(15)30-11-25-8-7-16(24-25)19(27)23-20-14(10-22)13-3-1-2-4-18(13)31-20/h5-9H,1-4,11H2,(H,23,27)
InChIKeyFNRZVUSCSPRHJS-UHFFFAOYSA-N
XLogP4.55
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 54.55
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-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270152
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269550
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265723
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 841817
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
butan-2-yl 2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19265162
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
4-chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-nitrobenzamide
CID 4286099

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide (CID 19276739) is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide is N#Cc1c(NC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)sc2c1CCCC2.
What is the InChIKey of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide?
The InChIKey is FNRZVUSCSPRHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4S/c21-15-9-12(26(28)29)5-6-17(15)30-11-25-8-7-16(24-25)19(27)23-20-14(10-22)13-3-1-2-4-18(13)31-20/h5-9H,1-4,11H2,(H,23,27).
What are the key properties of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide?
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide has a molecular weight of 457.90 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 19276739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).