N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide

C17H18F5N3OS — CID 54107863

IUPACN-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide
SMILESCCn1nc(C(F)(F)F)c(N(C=O)c2ccc(F)cc2F)c1SCC(C)C
InChIInChI=1S/C17H18F5N3OS/c1-4-25-16(27-8-10(2)3)14(15(23-25)17(20,21)22)24(9-26)13-6-5-11(18)7-12(13)19/h5-7,9-10H,4,8H2,1-3H3
InChIKeyNFADFTIVQMOBMU-UHFFFAOYSA-N
MW407.41 g/mol
LogP5.24
Rot. Bonds7

About N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide

N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide (PubChem CID 54107863) has the molecular formula C17H18F5N3OS and a molecular weight of 407.41 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide
PubChem CID54107863
Molecular FormulaC17H18F5N3OS
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC NameN-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide
SMILESCCn1nc(C(F)(F)F)c(N(C=O)c2ccc(F)cc2F)c1SCC(C)C
InChIInChI=1S/C17H18F5N3OS/c1-4-25-16(27-8-10(2)3)14(15(23-25)17(20,21)22)24(9-26)13-6-5-11(18)7-12(13)19/h5-7,9-10H,4,8H2,1-3H3
InChIKeyNFADFTIVQMOBMU-UHFFFAOYSA-N
XLogP5.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide?
The IUPAC name of N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide (CID 54107863) is N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide?
The canonical SMILES for N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide is CCn1nc(C(F)(F)F)c(N(C=O)c2ccc(F)cc2F)c1SCC(C)C.
What is the InChIKey of N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide?
The InChIKey is NFADFTIVQMOBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F5N3OS/c1-4-25-16(27-8-10(2)3)14(15(23-25)17(20,21)22)24(9-26)13-6-5-11(18)7-12(13)19/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide?
N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide has a molecular weight of 407.41 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-N-[1-ethyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide is sourced from PubChem (CID 54107863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).