(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C21H25N5O — CID 134710680

IUPAC(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1cc(C)c(-n2cccn2)c(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)c1
InChIInChI=1S/C21H25N5O/c1-15-8-16(2)21(26-7-3-4-24-26)18(9-15)13-25-12-17(20(27)14-25)10-19-11-22-5-6-23-19/h3-9,11,17,20,27H,10,12-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyKFTXLOUYOPOTLW-YLJYHZDGSA-N
MW363.47 g/mol
LogP2.31
Rot. Bonds5

About (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134710680) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134710680
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1cc(C)c(-n2cccn2)c(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)c1
InChIInChI=1S/C21H25N5O/c1-15-8-16(2)21(26-7-3-4-24-26)18(9-15)13-25-12-17(20(27)14-25)10-19-11-22-5-6-23-19/h3-9,11,17,20,27H,10,12-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyKFTXLOUYOPOTLW-YLJYHZDGSA-N
XLogP2.31
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155501507
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidin-3-ol
CID 134710153
(3S,4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134712569
(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135092164
(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706673
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155501090
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134705357
(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135107162
(3S,4R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135091600
(2S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 135095107
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134711123
(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 135102736

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134710680) is (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is Cc1cc(C)c(-n2cccn2)c(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)c1.
What is the InChIKey of (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is KFTXLOUYOPOTLW-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15-8-16(2)21(26-7-3-4-24-26)18(9-15)13-25-12-17(20(27)14-25)10-19-11-22-5-6-23-19/h3-9,11,17,20,27H,10,12-14H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 363.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134710680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).