4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide

C16H13F3IN5O — CID 19262047

IUPAC4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C16H13F3IN5O/c1-24-9-13(20)14(23-24)15(26)22-12-6-21-25(8-12)7-10-3-2-4-11(5-10)16(17,18)19/h2-6,8-9H,7H2,1H3,(H,22,26)
InChIKeyXQNWNPXSDXNUNQ-UHFFFAOYSA-N
MW475.21 g/mol
LogP3.54
Rot. Bonds4

About 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide

4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19262047) has the molecular formula C16H13F3IN5O and a molecular weight of 475.21 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
PubChem CID19262047
Molecular FormulaC16H13F3IN5O
Molecular Weight475.21 g/mol
Exact Mass475.01
IUPAC Name4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C16H13F3IN5O/c1-24-9-13(20)14(23-24)15(26)22-12-6-21-25(8-12)7-10-3-2-4-11(5-10)16(17,18)19/h2-6,8-9H,7H2,1H3,(H,22,26)
InChIKeyXQNWNPXSDXNUNQ-UHFFFAOYSA-N
XLogP3.54
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262034
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
4-chloro-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263426
4-bromo-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19267436
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
2,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346909
3-(3-methylpyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19555897
4-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346921
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-3-carboxamide
CID 35761745
2,4-dichloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346965
2-(1,3-dimethylpyrazol-4-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19511891
3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346925

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19262047) is 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide is Cn1cc(I)c(C(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The InChIKey is XQNWNPXSDXNUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3IN5O/c1-24-9-13(20)14(23-24)15(26)22-12-6-21-25(8-12)7-10-3-2-4-11(5-10)16(17,18)19/h2-6,8-9H,7H2,1H3,(H,22,26).
What are the key properties of 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 475.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19262047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).