4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one

C25H26F3N7O2 — CID 137179219

IUPAC4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2ccc(OCCCCCC(F)(F)F)cc2)cc(-c2ccn(CC3CC3)n2)c1-c1nn[nH]n1
InChIInChI=1S/C25H26F3N7O2/c26-25(27,28)11-2-1-3-13-37-18-8-6-17(7-9-18)21-14-19(20-10-12-35(32-20)15-16-4-5-16)22(24(36)29-21)23-30-33-34-31-23/h6-10,12,14,16H,1-5,11,13,15H2,(H,29,36)(H,30,31,33,34)
InChIKeyUJZMCKXZHAXTAE-UHFFFAOYSA-N
MW513.52 g/mol
LogP5.00
Rot. Bonds11

About 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one

4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one (PubChem CID 137179219) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
PubChem CID137179219
Molecular FormulaC25H26F3N7O2
Molecular Weight513.52 g/mol
Exact Mass513.21
IUPAC Name4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2ccc(OCCCCCC(F)(F)F)cc2)cc(-c2ccn(CC3CC3)n2)c1-c1nn[nH]n1
InChIInChI=1S/C25H26F3N7O2/c26-25(27,28)11-2-1-3-13-37-18-8-6-17(7-9-18)21-14-19(20-10-12-35(32-20)15-16-4-5-16)22(24(36)29-21)23-30-33-34-31-23/h6-10,12,14,16H,1-5,11,13,15H2,(H,29,36)(H,30,31,33,34)
InChIKeyUJZMCKXZHAXTAE-UHFFFAOYSA-N
XLogP5.00
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one?
The IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one (CID 137179219) is 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one is O=c1[nH]c(-c2ccc(OCCCCCC(F)(F)F)cc2)cc(-c2ccn(CC3CC3)n2)c1-c1nn[nH]n1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one?
The InChIKey is UJZMCKXZHAXTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c26-25(27,28)11-2-1-3-13-37-18-8-6-17(7-9-18)21-14-19(20-10-12-35(32-20)15-16-4-5-16)22(24(36)29-21)23-30-33-34-31-23/h6-10,12,14,16H,1-5,11,13,15H2,(H,29,36)(H,30,31,33,34).
What are the key properties of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one?
4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one has a molecular weight of 513.52 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 137179219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).