(3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

C19H25N5O — CID 129264714

IUPAC(3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1ccccc1C1=CCNC1)c1nn[nH]n1
InChIInChI=1S/C19H25N5O/c1-12(2)18(13(3)25)17(19-21-23-24-22-19)10-14-6-4-5-7-16(14)15-8-9-20-11-15/h4-8,12,17-18,20,25H,3,9-11H2,1-2H3,(H,21,22,23,24)/t17-,18+/m0/s1
InChIKeyVYMYPRDNHNIBSW-ZWKOTPCHSA-N
MW339.44 g/mol
LogP2.86
Rot. Bonds7

About (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

(3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (PubChem CID 129264714) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.

Molecular Properties

Compound Name(3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
PubChem CID129264714
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1ccccc1C1=CCNC1)c1nn[nH]n1
InChIInChI=1S/C19H25N5O/c1-12(2)18(13(3)25)17(19-21-23-24-22-19)10-14-6-4-5-7-16(14)15-8-9-20-11-15/h4-8,12,17-18,20,25H,3,9-11H2,1-2H3,(H,21,22,23,24)/t17-,18+/m0/s1
InChIKeyVYMYPRDNHNIBSW-ZWKOTPCHSA-N
XLogP2.86
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The IUPAC name of (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (CID 129264714) is (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.
What is the SMILES notation for (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The canonical SMILES for (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is C=C(O)[C@@H](C(C)C)[C@H](Cc1ccccc1C1=CCNC1)c1nn[nH]n1.
What is the InChIKey of (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The InChIKey is VYMYPRDNHNIBSW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25N5O/c1-12(2)18(13(3)25)17(19-21-23-24-22-19)10-14-6-4-5-7-16(14)15-8-9-20-11-15/h4-8,12,17-18,20,25H,3,9-11H2,1-2H3,(H,21,22,23,24)/t17-,18+/m0/s1.
What are the key properties of (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
(3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol has a molecular weight of 339.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-[2-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is sourced from PubChem (CID 129264714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).