(3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine

C22H26N4 — CID 95789191

IUPAC(3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine
SMILESC[C@@H](c1ccccc1)N1CC[C@H](NCc2ccccc2-n2cccn2)C1
InChIInChI=1S/C22H26N4/c1-18(19-8-3-2-4-9-19)25-15-12-21(17-25)23-16-20-10-5-6-11-22(20)26-14-7-13-24-26/h2-11,13-14,18,21,23H,12,15-17H2,1H3/t18-,21-/m0/s1
InChIKeyAPIBAPAPFRNTGG-RXVVDRJESA-N
MW346.48 g/mol
LogP3.80
Rot. Bonds6

About (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine

(3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 95789191) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine
PubChem CID95789191
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name(3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine
SMILESC[C@@H](c1ccccc1)N1CC[C@H](NCc2ccccc2-n2cccn2)C1
InChIInChI=1S/C22H26N4/c1-18(19-8-3-2-4-9-19)25-15-12-21(17-25)23-16-20-10-5-6-11-22(20)26-14-7-13-24-26/h2-11,13-14,18,21,23H,12,15-17H2,1H3/t18-,21-/m0/s1
InChIKeyAPIBAPAPFRNTGG-RXVVDRJESA-N
XLogP3.80
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]azepan-4-amine
CID 65070198
N-[(2-pyrazol-1-ylphenyl)methyl]cyclooctanamine
CID 61168084
(3R)-N-ethyl-1-[(1R)-1-phenylethyl]pyrrolidin-3-amine
CID 98177963
1-(1-phenylethyl)-N-(pyridin-3-ylmethyl)pyrrolidin-3-amine
CID 56827336
3,5-dimethyl-N-[(2-pyrazol-1-ylphenyl)methyl]cyclohexan-1-amine
CID 64750644
4-N-[(2-pyrazol-1-ylphenyl)methyl]cyclohexane-1,4-diamine
CID 79742029
3,4-dimethyl-N-[(2-pyrazol-1-ylphenyl)methyl]cyclohexan-1-amine
CID 64744640
(3S)-1-[(1S)-1-phenylethyl]-N-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-amine
CID 95598751
3,3-dimethyl-N-[(2-pyrazol-1-ylphenyl)methyl]cyclopentan-1-amine
CID 80706227
N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine
CID 61168288
2-methyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]propanamide
CID 47070507
2-methyl-N-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanamide
CID 94197653

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine (CID 95789191) is (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine is C[C@@H](c1ccccc1)N1CC[C@H](NCc2ccccc2-n2cccn2)C1.
What is the InChIKey of (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is APIBAPAPFRNTGG-RXVVDRJESA-N. The full InChI is InChI=1S/C22H26N4/c1-18(19-8-3-2-4-9-19)25-15-12-21(17-25)23-16-20-10-5-6-11-22(20)26-14-7-13-24-26/h2-11,13-14,18,21,23H,12,15-17H2,1H3/t18-,21-/m0/s1.
What are the key properties of (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine?
(3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 346.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S)-1-phenylethyl]-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 95789191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).