(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C18H27ClN4 — CID 120770420

IUPAC(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCC(C)(C)c1[nH]ncc1CN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H26N4.ClH/c1-18(2,3)17-14(9-20-21-17)10-22-11-15(16(19)12-22)13-7-5-4-6-8-13;/h4-9,15-16H,10-12,19H2,1-3H3,(H,20,21);1H/t15-,16+;/m0./s1
InChIKeyIRSNHEWYQXTNDA-IDVLALEDSA-N
MW334.90 g/mol
LogP3.06
Rot. Bonds3

About (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120770420) has the molecular formula C18H27ClN4 and a molecular weight of 334.90 g/mol. Its IUPAC name is (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120770420
Molecular FormulaC18H27ClN4
Molecular Weight334.90 g/mol
Exact Mass334.19
IUPAC Name(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCC(C)(C)c1[nH]ncc1CN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C18H26N4.ClH/c1-18(2,3)17-14(9-20-21-17)10-22-11-15(16(19)12-22)13-7-5-4-6-8-13;/h4-9,15-16H,10-12,19H2,1-3H3,(H,20,21);1H/t15-,16+;/m0./s1
InChIKeyIRSNHEWYQXTNDA-IDVLALEDSA-N
XLogP3.06
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.90
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770498
(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120769920
(3S,4R)-1-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770405
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
(3S,4R)-1-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770206
(3S,4R)-1-[[2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770437
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
(3S,4R)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770237
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120782222
(3S,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120770420) is (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is CC(C)(C)c1[nH]ncc1CN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is IRSNHEWYQXTNDA-IDVLALEDSA-N. The full InChI is InChI=1S/C18H26N4.ClH/c1-18(2,3)17-14(9-20-21-17)10-22-11-15(16(19)12-22)13-7-5-4-6-8-13;/h4-9,15-16H,10-12,19H2,1-3H3,(H,20,21);1H/t15-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 334.90 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).