(3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one

C16H20N4O — CID 129264669

IUPAC(3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one
SMILESCC(=O)[C@@H](CC1CC1)[C@H](Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C16H20N4O/c1-11(21)14(9-13-7-8-13)15(16-17-19-20-18-16)10-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3,(H,17,18,19,20)/t14-,15+/m1/s1
InChIKeyKLUZNWHRFWTUKQ-CABCVRRESA-N
MW284.36 g/mol
LogP2.53
Rot. Bonds7

About (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one

(3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one (PubChem CID 129264669) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one
PubChem CID129264669
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one
SMILESCC(=O)[C@@H](CC1CC1)[C@H](Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C16H20N4O/c1-11(21)14(9-13-7-8-13)15(16-17-19-20-18-16)10-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3,(H,17,18,19,20)/t14-,15+/m1/s1
InChIKeyKLUZNWHRFWTUKQ-CABCVRRESA-N
XLogP2.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one?
The IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one (CID 129264669) is (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one.
What is the SMILES notation for (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one?
The canonical SMILES for (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one is CC(=O)[C@@H](CC1CC1)[C@H](Cc1ccccc1)c1nn[nH]n1.
What is the InChIKey of (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one?
The InChIKey is KLUZNWHRFWTUKQ-CABCVRRESA-N. The full InChI is InChI=1S/C16H20N4O/c1-11(21)14(9-13-7-8-13)15(16-17-19-20-18-16)10-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3,(H,17,18,19,20)/t14-,15+/m1/s1.
What are the key properties of (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one?
(3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one has a molecular weight of 284.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(cyclopropylmethyl)-5-phenyl-4-(2H-tetrazol-5-yl)pentan-2-one is sourced from PubChem (CID 129264669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).