1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one

C18H15FN6O2 — CID 138620909

IUPAC1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one
SMILESCOc1cc(-n2nnn(Cc3cccc(F)c3)c2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C18H15FN6O2/c1-27-17-8-15(5-6-16(17)13-9-20-21-10-13)25-18(26)24(22-23-25)11-12-3-2-4-14(19)7-12/h2-10H,11H2,1H3,(H,20,21)
InChIKeyWBBFQRUOAIEACE-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.02
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one

1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one (PubChem CID 138620909) has the molecular formula C18H15FN6O2 and a molecular weight of 366.36 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one
PubChem CID138620909
Molecular FormulaC18H15FN6O2
Molecular Weight366.36 g/mol
Exact Mass366.12
IUPAC Name1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one
SMILESCOc1cc(-n2nnn(Cc3cccc(F)c3)c2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C18H15FN6O2/c1-27-17-8-15(5-6-16(17)13-9-20-21-10-13)25-18(26)24(22-23-25)11-12-3-2-4-14(19)7-12/h2-10H,11H2,1H3,(H,20,21)
InChIKeyWBBFQRUOAIEACE-UHFFFAOYSA-N
XLogP2.02
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68517263
1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68560854
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68564802
1-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 68566096
1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68566291
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68566531
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68568011
1-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 70896888
1-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68521380
1-[(3-methoxyphenyl)methyl]-3-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]urea
CID 68560881
1-[(2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563527

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one (CID 138620909) is 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one is COc1cc(-n2nnn(Cc3cccc(F)c3)c2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one?
The InChIKey is WBBFQRUOAIEACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O2/c1-27-17-8-15(5-6-16(17)13-9-20-21-10-13)25-18(26)24(22-23-25)11-12-3-2-4-14(19)7-12/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one?
1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one has a molecular weight of 366.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]tetrazol-5-one is sourced from PubChem (CID 138620909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).