(3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

C19H21ClN4O — CID 135099612

IUPAC(3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(CCn2cc(Cl)cn2)C[C@H]1Cc1ccnc2ccccc12
InChIInChI=1S/C19H21ClN4O/c20-16-10-22-24(12-16)8-7-23-11-15(19(25)13-23)9-14-5-6-21-18-4-2-1-3-17(14)18/h1-6,10,12,15,19,25H,7-9,11,13H2/t15-,19-/m1/s1
InChIKeyBZPPAXFFEVWCAO-DNVCBOLYSA-N
MW356.86 g/mol
LogP2.62
Rot. Bonds5

About (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 135099612) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID135099612
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name(3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(CCn2cc(Cl)cn2)C[C@H]1Cc1ccnc2ccccc12
InChIInChI=1S/C19H21ClN4O/c20-16-10-22-24(12-16)8-7-23-11-15(19(25)13-23)9-14-5-6-21-18-4-2-1-3-17(14)18/h1-6,10,12,15,19,25H,7-9,11,13H2/t15-,19-/m1/s1
InChIKeyBZPPAXFFEVWCAO-DNVCBOLYSA-N
XLogP2.62
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (CID 135099612) is (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(CCn2cc(Cl)cn2)C[C@H]1Cc1ccnc2ccccc12.
What is the InChIKey of (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is BZPPAXFFEVWCAO-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c20-16-10-22-24(12-16)8-7-23-11-15(19(25)13-23)9-14-5-6-21-18-4-2-1-3-17(14)18/h1-6,10,12,15,19,25H,7-9,11,13H2/t15-,19-/m1/s1.
What are the key properties of (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 356.86 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135099612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).