N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

C19H17F3N6O — CID 164614760

IUPACN-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cc(C#N)n[nH]1
InChIInChI=1S/C19H17F3N6O/c1-10-13(5-12-3-4-16(24-8-12)19(20,21)22)9-25-17(10)18(29)26-11(2)15-6-14(7-23)27-28-15/h3-4,6,8-9,11,25H,5H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyVOZGBQOWDIVFIL-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.41
Rot. Bonds5

About N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 164614760) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID164614760
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC NameN-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cc(C#N)n[nH]1
InChIInChI=1S/C19H17F3N6O/c1-10-13(5-12-3-4-16(24-8-12)19(20,21)22)9-25-17(10)18(29)26-11(2)15-6-14(7-23)27-28-15/h3-4,6,8-9,11,25H,5H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyVOZGBQOWDIVFIL-UHFFFAOYSA-N
XLogP3.41
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N'-((E,2E)-2-Methyl-3-phenyl-2-propenylidene)-3-(1-methyl-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 6869472
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 1473242
US10022354, Example 2
CID 95834606
US10022354, Example 1
CID 95834607
US10022354, Example 78
CID 110264830
US10022354, Example 46
CID 121279427
US10022354, Example 47
CID 121279428
US10022354, Example 71
CID 121279677
US10022354, Example 45
CID 121279684
US10022354, Example 48
CID 121279687
US10022354, Example 69
CID 121279703
3-(1-ME-1H-Pyrrol-2-YL)-N'-(3-PH-2-propenylidene)-1H-pyrazole-5-carbohydrazide
CID 6900541

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 164614760) is N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cc(C#N)n[nH]1.
What is the InChIKey of N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VOZGBQOWDIVFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-10-13(5-12-3-4-16(24-8-12)19(20,21)22)9-25-17(10)18(29)26-11(2)15-6-14(7-23)27-28-15/h3-4,6,8-9,11,25H,5H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 402.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyano-1H-pyrazol-5-yl)ethyl]-3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164614760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).