[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol

C19H25N3O — CID 139019953

IUPAC[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(CC/C=C/c3ccccc3)C[C@H]2CO)cn1
InChIInChI=1S/C19H25N3O/c1-21-12-17(11-20-21)19-14-22(13-18(19)15-23)10-6-5-9-16-7-3-2-4-8-16/h2-5,7-9,11-12,18-19,23H,6,10,13-15H2,1H3/b9-5+/t18-,19-/m0/s1
InChIKeyDDMNMACFAKMBIS-FQMXMGHCSA-N
MW311.43 g/mol
LogP2.53
Rot. Bonds6

About [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol

[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol (PubChem CID 139019953) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol
PubChem CID139019953
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(CC/C=C/c3ccccc3)C[C@H]2CO)cn1
InChIInChI=1S/C19H25N3O/c1-21-12-17(11-20-21)19-14-22(13-18(19)15-23)10-6-5-9-16-7-3-2-4-8-16/h2-5,7-9,11-12,18-19,23H,6,10,13-15H2,1H3/b9-5+/t18-,19-/m0/s1
InChIKeyDDMNMACFAKMBIS-FQMXMGHCSA-N
XLogP2.53
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
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,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol (CID 139019953) is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol is Cn1cc([C@@H]2CN(CC/C=C/c3ccccc3)C[C@H]2CO)cn1.
What is the InChIKey of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol?
The InChIKey is DDMNMACFAKMBIS-FQMXMGHCSA-N. The full InChI is InChI=1S/C19H25N3O/c1-21-12-17(11-20-21)19-14-22(13-18(19)15-23)10-6-5-9-16-7-3-2-4-8-16/h2-5,7-9,11-12,18-19,23H,6,10,13-15H2,1H3/b9-5+/t18-,19-/m0/s1.
What are the key properties of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol?
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol has a molecular weight of 311.43 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 139019953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).