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

C21H25ClN4O — CID 120770498

IUPAC(3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(-c2[nH]ncc2CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-26-18-9-7-16(8-10-18)21-17(11-23-24-21)12-25-13-19(20(22)14-25)15-5-3-2-4-6-15;/h2-11,19-20H,12-14,22H2,1H3,(H,23,24);1H/t19-,20+;/m0./s1
InChIKeyBUNVULZEHOJSHX-CMXBXVFLSA-N
MW384.91 g/mol
LogP3.43
Rot. Bonds5

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

(3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120770498) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is (3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120770498
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name(3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(-c2[nH]ncc2CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H24N4O.ClH/c1-26-18-9-7-16(8-10-18)21-17(11-23-24-21)12-25-13-19(20(22)14-25)15-5-3-2-4-6-15;/h2-11,19-20H,12-14,22H2,1H3,(H,23,24);1H/t19-,20+;/m0./s1
InChIKeyBUNVULZEHOJSHX-CMXBXVFLSA-N
XLogP3.43
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120769920
(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770420
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
(3S,4R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770236
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 120760845
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760388
(3S,4R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770036
(3S,4R)-1-[[5-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120769872
(3S,4R)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770386
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760389
4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 26352505

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120770498) is (3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is COc1ccc(-c2[nH]ncc2CN2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of (3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is BUNVULZEHOJSHX-CMXBXVFLSA-N. The full InChI is InChI=1S/C21H24N4O.ClH/c1-26-18-9-7-16(8-10-18)21-17(11-23-24-21)12-25-13-19(20(22)14-25)15-5-3-2-4-6-15;/h2-11,19-20H,12-14,22H2,1H3,(H,23,24);1H/t19-,20+;/m0./s1.
What are the key properties of (3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120770498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).