ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate

C28H21ClF6N4O5S — CID 19852713

IUPACethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(Sc2ccccc2[N+](=O)[O-])c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C28H21ClF6N4O5S/c1-3-44-24(40)26(2)15-37(36-23(26)16-8-13-19(20(29)14-16)28(33,34)35)25(41)38(18-11-9-17(10-12-18)27(30,31)32)45-22-7-5-4-6-21(22)39(42)43/h4-14H,3,15H2,1-2H3
InChIKeySZMXNUWIYMXAFL-UHFFFAOYSA-N
MW675.01 g/mol
LogP8.21
Rot. Bonds7

About ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (PubChem CID 19852713) has the molecular formula C28H21ClF6N4O5S and a molecular weight of 675.01 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
PubChem CID19852713
Molecular FormulaC28H21ClF6N4O5S
Molecular Weight675.01 g/mol
Exact Mass674.08
IUPAC Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(Sc2ccccc2[N+](=O)[O-])c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C28H21ClF6N4O5S/c1-3-44-24(40)26(2)15-37(36-23(26)16-8-13-19(20(29)14-16)28(33,34)35)25(41)38(18-11-9-17(10-12-18)27(30,31)32)45-22-7-5-4-6-21(22)39(42)43/h4-14H,3,15H2,1-2H3
InChIKeySZMXNUWIYMXAFL-UHFFFAOYSA-N
XLogP8.21
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 58.21
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852392
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852206
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate
CID 152541398
ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 139656780
N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide
CID 139656199
2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139656184
ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 86304821
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
CID 139656235
diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate
CID 86621669
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate (CID 19852713) is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)N(Sc2ccccc2[N+](=O)[O-])c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
The InChIKey is SZMXNUWIYMXAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF6N4O5S/c1-3-44-24(40)26(2)15-37(36-23(26)16-8-13-19(20(29)14-16)28(33,34)35)25(41)38(18-11-9-17(10-12-18)27(30,31)32)45-22-7-5-4-6-21(22)39(42)43/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate?
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate has a molecular weight of 675.01 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).