(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

C18H26N4O — CID 134699837

IUPAC(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccc(CCN)cc3)C[C@H]2O)n[nH]1
InChIInChI=1S/C18H26N4O/c1-13-8-17(21-20-13)9-16-11-22(12-18(16)23)10-15-4-2-14(3-5-15)6-7-19/h2-5,8,16,18,23H,6-7,9-12,19H2,1H3,(H,20,21)/t16-,18-/m1/s1
InChIKeyKOHKCKBSLAKLKQ-SJLPKXTDSA-N
MW314.43 g/mol
LogP1.25
Rot. Bonds6

About (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (PubChem CID 134699837) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
PubChem CID134699837
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(Cc3ccc(CCN)cc3)C[C@H]2O)n[nH]1
InChIInChI=1S/C18H26N4O/c1-13-8-17(21-20-13)9-16-11-22(12-18(16)23)10-15-4-2-14(3-5-15)6-7-19/h2-5,8,16,18,23H,6-7,9-12,19H2,1H3,(H,20,21)/t16-,18-/m1/s1
InChIKeyKOHKCKBSLAKLKQ-SJLPKXTDSA-N
XLogP1.25
TPSA78.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol (CID 134699837) is (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3ccc(CCN)cc3)C[C@H]2O)n[nH]1.
What is the InChIKey of (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
The InChIKey is KOHKCKBSLAKLKQ-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H26N4O/c1-13-8-17(21-20-13)9-16-11-22(12-18(16)23)10-15-4-2-14(3-5-15)6-7-19/h2-5,8,16,18,23H,6-7,9-12,19H2,1H3,(H,20,21)/t16-,18-/m1/s1.
What are the key properties of (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol?
(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol has a molecular weight of 314.43 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134699837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).