(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C18H25ClN4O3 — CID 120921464

IUPAC(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1O.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-21(10-12-4-5-16(23)17(6-12)25-3)18(24)15-9-19-8-14(15)13-7-20-22(2)11-13;/h4-7,11,14-15,19,23H,8-10H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeySFTNEZUVQLQGDM-LIOBNPLQSA-N
MW380.88 g/mol
LogP1.52
Rot. Bonds5

About (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120921464) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120921464
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1O.Cl
InChIInChI=1S/C18H24N4O3.ClH/c1-21(10-12-4-5-16(23)17(6-12)25-3)18(24)15-9-19-8-14(15)13-7-20-22(2)11-13;/h4-7,11,14-15,19,23H,8-10H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeySFTNEZUVQLQGDM-LIOBNPLQSA-N
XLogP1.52
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120921464) is (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is COc1cc(CN(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1O.Cl.
What is the InChIKey of (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is SFTNEZUVQLQGDM-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H24N4O3.ClH/c1-21(10-12-4-5-16(23)17(6-12)25-3)18(24)15-9-19-8-14(15)13-7-20-22(2)11-13;/h4-7,11,14-15,19,23H,8-10H2,1-3H3;1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120921464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).