1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one

C16H17F2N7O — CID 166044501

IUPAC1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one
SMILESCCn1cc(-c2ccc(-n3nnn(CC(CN)=C(F)F)c3=O)cc2)cn1
InChIInChI=1S/C16H17F2N7O/c1-2-23-9-13(8-20-23)11-3-5-14(6-4-11)25-16(26)24(21-22-25)10-12(7-19)15(17)18/h3-6,8-9H,2,7,10,19H2,1H3
InChIKeyVDPOVYHZJVAXKJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.42
Rot. Bonds6

About 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one

1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one (PubChem CID 166044501) has the molecular formula C16H17F2N7O and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one
PubChem CID166044501
Molecular FormulaC16H17F2N7O
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one
SMILESCCn1cc(-c2ccc(-n3nnn(CC(CN)=C(F)F)c3=O)cc2)cn1
InChIInChI=1S/C16H17F2N7O/c1-2-23-9-13(8-20-23)11-3-5-14(6-4-11)25-16(26)24(21-22-25)10-12(7-19)15(17)18/h3-6,8-9H,2,7,10,19H2,1H3
InChIKeyVDPOVYHZJVAXKJ-UHFFFAOYSA-N
XLogP1.42
TPSA96.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one?
The IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one (CID 166044501) is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one is CCn1cc(-c2ccc(-n3nnn(CC(CN)=C(F)F)c3=O)cc2)cn1.
What is the InChIKey of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one?
The InChIKey is VDPOVYHZJVAXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N7O/c1-2-23-9-13(8-20-23)11-3-5-14(6-4-11)25-16(26)24(21-22-25)10-12(7-19)15(17)18/h3-6,8-9H,2,7,10,19H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one?
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one has a molecular weight of 361.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one is sourced from PubChem (CID 166044501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).