(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C19H22ClN5O — CID 134703504

IUPAC(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cnn(-c4ccc(Cl)cc4)c3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C19H22ClN5O/c1-13-6-17(23-22-13)7-15-11-24(12-19(15)26)9-14-8-21-25(10-14)18-4-2-16(20)3-5-18/h2-6,8,10,15,19,26H,7,9,11-12H2,1H3,(H,22,23)/t15-,19+/m1/s1
InChIKeyVRECJDMDMPXELD-BEFAXECRSA-N
MW371.87 g/mol
LogP2.59
Rot. Bonds5

About (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134703504) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID134703504
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC Name(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3cnn(-c4ccc(Cl)cc4)c3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C19H22ClN5O/c1-13-6-17(23-22-13)7-15-11-24(12-19(15)26)9-14-8-21-25(10-14)18-4-2-16(20)3-5-18/h2-6,8,10,15,19,26H,7,9,11-12H2,1H3,(H,22,23)/t15-,19+/m1/s1
InChIKeyVRECJDMDMPXELD-BEFAXECRSA-N
XLogP2.59
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134711836
(3S,4R)-1-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134700978
(3S,4R)-1-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 135097101
(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134699837
(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 134697462
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134707753
(3R,4R)-1-[(2-aminopyrimidin-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134701240
(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134705909
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134706501
(3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134700612
(3R,4R)-1-[(2-chloro-5-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 135093035
N-[2-(4-chlorophenyl)ethyl]-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide
CID 135111015

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134703504) is (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3cnn(-c4ccc(Cl)cc4)c3)C[C@@H]2O)n[nH]1.
What is the InChIKey of (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is VRECJDMDMPXELD-BEFAXECRSA-N. The full InChI is InChI=1S/C19H22ClN5O/c1-13-6-17(23-22-13)7-15-11-24(12-19(15)26)9-14-8-21-25(10-14)18-4-2-16(20)3-5-18/h2-6,8,10,15,19,26H,7,9,11-12H2,1H3,(H,22,23)/t15-,19+/m1/s1.
What are the key properties of (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 371.87 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134703504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).