(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C17H27N5O — CID 134710194

IUPAC(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCCCCc1ncc(CN2C[C@@H](Cc3cc(C)[nH]n3)[C@@H](O)C2)[nH]1
InChIInChI=1S/C17H27N5O/c1-3-4-5-17-18-8-15(19-17)10-22-9-13(16(23)11-22)7-14-6-12(2)20-21-14/h6,8,13,16,23H,3-5,7,9-11H2,1-2H3,(H,18,19)(H,20,21)/t13-,16+/m1/s1
InChIKeyCRPSFSRNWAJWII-CJNGLKHVSA-N
MW317.44 g/mol
LogP1.82
Rot. Bonds7

About (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134710194) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID134710194
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCCCCc1ncc(CN2C[C@@H](Cc3cc(C)[nH]n3)[C@@H](O)C2)[nH]1
InChIInChI=1S/C17H27N5O/c1-3-4-5-17-18-8-15(19-17)10-22-9-13(16(23)11-22)7-14-6-12(2)20-21-14/h6,8,13,16,23H,3-5,7,9-11H2,1-2H3,(H,18,19)(H,20,21)/t13-,16+/m1/s1
InChIKeyCRPSFSRNWAJWII-CJNGLKHVSA-N
XLogP1.82
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134710194) is (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is CCCCc1ncc(CN2C[C@@H](Cc3cc(C)[nH]n3)[C@@H](O)C2)[nH]1.
What is the InChIKey of (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is CRPSFSRNWAJWII-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H27N5O/c1-3-4-5-17-18-8-15(19-17)10-22-9-13(16(23)11-22)7-14-6-12(2)20-21-14/h6,8,13,16,23H,3-5,7,9-11H2,1-2H3,(H,18,19)(H,20,21)/t13-,16+/m1/s1.
What are the key properties of (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 317.44 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134710194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).