(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

C17H31N5O — CID 56705116

IUPAC(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]2O)CC1
InChIInChI=1S/C17H31N5O/c1-17(2,3)16-9-13(18-19-16)10-21-11-14(15(23)12-21)22-7-5-20(4)6-8-22/h9,14-15,23H,5-8,10-12H2,1-4H3,(H,18,19)/t14-,15-/m0/s1
InChIKeyICQRYKKPUQAJND-GJZGRUSLSA-N
MW321.47 g/mol
LogP0.50
Rot. Bonds3

About (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 56705116) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID56705116
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]2O)CC1
InChIInChI=1S/C17H31N5O/c1-17(2,3)16-9-13(18-19-16)10-21-11-14(15(23)12-21)22-7-5-20(4)6-8-22/h9,14-15,23H,5-8,10-12H2,1-4H3,(H,18,19)/t14-,15-/m0/s1
InChIKeyICQRYKKPUQAJND-GJZGRUSLSA-N
XLogP0.50
TPSA58.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (CID 56705116) is (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is CN1CCN([C@H]2CN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is ICQRYKKPUQAJND-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H31N5O/c1-17(2,3)16-9-13(18-19-16)10-21-11-14(15(23)12-21)22-7-5-20(4)6-8-22/h9,14-15,23H,5-8,10-12H2,1-4H3,(H,18,19)/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 321.47 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 56705116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).