(3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol

C20H29N3O2 — CID 129480840

IUPAC(3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCCc1nn(C)c(CC)c1CN1C[C@@H](O)C[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C20H29N3O2/c1-5-18-17(19(6-2)22(3)21-18)13-23-12-15(24)11-20(23)14-8-7-9-16(10-14)25-4/h7-10,15,20,24H,5-6,11-13H2,1-4H3/t15-,20+/m0/s1
InChIKeyAJJRUZFUCKIBBR-MGPUTAFESA-N
MW343.47 g/mol
LogP2.86
Rot. Bonds6

About (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol

(3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (PubChem CID 129480840) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
PubChem CID129480840
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCCc1nn(C)c(CC)c1CN1C[C@@H](O)C[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C20H29N3O2/c1-5-18-17(19(6-2)22(3)21-18)13-23-12-15(24)11-20(23)14-8-7-9-16(10-14)25-4/h7-10,15,20,24H,5-6,11-13H2,1-4H3/t15-,20+/m0/s1
InChIKeyAJJRUZFUCKIBBR-MGPUTAFESA-N
XLogP2.86
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (CID 129480840) is (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is CCc1nn(C)c(CC)c1CN1C[C@@H](O)C[C@@H]1c1cccc(OC)c1.
What is the InChIKey of (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The InChIKey is AJJRUZFUCKIBBR-MGPUTAFESA-N. The full InChI is InChI=1S/C20H29N3O2/c1-5-18-17(19(6-2)22(3)21-18)13-23-12-15(24)11-20(23)14-8-7-9-16(10-14)25-4/h7-10,15,20,24H,5-6,11-13H2,1-4H3/t15-,20+/m0/s1.
What are the key properties of (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
(3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol has a molecular weight of 343.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129480840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).