(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

C22H26N4O — CID 134701752

IUPAC(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCc1ccc(-n2cc(CN3C[C@@H](Cc4ccncc4)[C@@H](O)C3)cn2)cc1C
InChIInChI=1S/C22H26N4O/c1-16-3-4-21(9-17(16)2)26-13-19(11-24-26)12-25-14-20(22(27)15-25)10-18-5-7-23-8-6-18/h3-9,11,13,20,22,27H,10,12,14-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyJSHAASHDEMAAPW-IRLDBZIGSA-N
MW362.48 g/mol
LogP2.92
Rot. Bonds5

About (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 134701752) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID134701752
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCc1ccc(-n2cc(CN3C[C@@H](Cc4ccncc4)[C@@H](O)C3)cn2)cc1C
InChIInChI=1S/C22H26N4O/c1-16-3-4-21(9-17(16)2)26-13-19(11-24-26)12-25-14-20(22(27)15-25)10-18-5-7-23-8-6-18/h3-9,11,13,20,22,27H,10,12,14-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyJSHAASHDEMAAPW-IRLDBZIGSA-N
XLogP2.92
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-(pyridin-3-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134709218
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134708803
(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134703504
(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155501184
(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 95206158
3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56713964
(3S,4R)-4-(pyridin-4-ylmethyl)-1-[(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-ol
CID 162626048
(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918299
1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 50961421
(3S,4R)-1-[(4-methoxy-2-pyridinyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 135090297
(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 135113029
1-(3,4-dimethylphenyl)-4-methylpyrazole
CID 148851288

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (CID 134701752) is (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is Cc1ccc(-n2cc(CN3C[C@@H](Cc4ccncc4)[C@@H](O)C3)cn2)cc1C.
What is the InChIKey of (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is JSHAASHDEMAAPW-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H26N4O/c1-16-3-4-21(9-17(16)2)26-13-19(11-24-26)12-25-14-20(22(27)15-25)10-18-5-7-23-8-6-18/h3-9,11,13,20,22,27H,10,12,14-15H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 362.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134701752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).