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

C25H29N7O2 — CID 137226607

IUPAC4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCCCCOc1ccc(-c2cc(-c3ccn(CC4CC4)n3)c(-c3nn[nH]n3)c(=O)[nH]2)cc1
InChIInChI=1S/C25H29N7O2/c1-2-3-4-5-14-34-19-10-8-18(9-11-19)22-15-20(21-12-13-32(29-21)16-17-6-7-17)23(25(33)26-22)24-27-30-31-28-24/h8-13,15,17H,2-7,14,16H2,1H3,(H,26,33)(H,27,28,30,31)
InChIKeyJOCNJVAQVYSTTL-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.45
Rot. Bonds11

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

4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226607) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID137226607
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCCCCOc1ccc(-c2cc(-c3ccn(CC4CC4)n3)c(-c3nn[nH]n3)c(=O)[nH]2)cc1
InChIInChI=1S/C25H29N7O2/c1-2-3-4-5-14-34-19-10-8-18(9-11-19)22-15-20(21-12-13-32(29-21)16-17-6-7-17)23(25(33)26-22)24-27-30-31-28-24/h8-13,15,17H,2-7,14,16H2,1H3,(H,26,33)(H,27,28,30,31)
InChIKeyJOCNJVAQVYSTTL-UHFFFAOYSA-N
XLogP4.45
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.45
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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Related Compounds

4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(2H-tetrazol-5-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
CID 137179219
6-(4-butoxyphenyl)-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137226587
6-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-(4-butoxyphenyl)-4-(1-propan-2-ylpyrazol-3-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(1-ethylpyrazol-3-yl)-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
CID 158820485
4-[4-(difluoromethyl)phenyl]-6-(2-fluoro-4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137226614
6-(4-butoxy-2-ethoxyphenyl)-4-(5-cyclopropyl-1,3-thiazol-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137226616
2,7-bis(4-octoxyphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione
CID 139781822
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-[4-chloro-1-(cyclopropylmethyl)pyrazol-3-yl]-6-(2-fluoro-4-hexoxyphenyl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
CID 159358147
4-[4-(dimethylamino)phenyl]-6-(4-hexoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
CID 137226641
6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137179197
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137179204

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 137226607) is 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is CCCCCCOc1ccc(-c2cc(-c3ccn(CC4CC4)n3)c(-c3nn[nH]n3)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is JOCNJVAQVYSTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-2-3-4-5-14-34-19-10-8-18(9-11-19)22-15-20(21-12-13-32(29-21)16-17-6-7-17)23(25(33)26-22)24-27-30-31-28-24/h8-13,15,17H,2-7,14,16H2,1H3,(H,26,33)(H,27,28,30,31).
What are the key properties of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
4-[1-(cyclopropylmethyl)pyrazol-3-yl]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 459.55 g/mol, XLogP of 4.45, 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]-6-(4-hexoxyphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).