(3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H26N4O4 — CID 120923752

IUPAC(3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1cc(OC)cc(C(O)CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C19H26N4O4/c1-23-11-13(7-22-23)16-8-20-9-17(16)19(25)21-10-18(24)12-4-14(26-2)6-15(5-12)27-3/h4-7,11,16-18,20,24H,8-10H2,1-3H3,(H,21,25)/t16-,17+,18?/m1/s1
InChIKeyLWEXMLHGDHOYAM-DVKDBIPTSA-N
MW374.44 g/mol
LogP0.59
Rot. Bonds7

About (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120923752) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120923752
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1cc(OC)cc(C(O)CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C19H26N4O4/c1-23-11-13(7-22-23)16-8-20-9-17(16)19(25)21-10-18(24)12-4-14(26-2)6-15(5-12)27-3/h4-7,11,16-18,20,24H,8-10H2,1-3H3,(H,21,25)/t16-,17+,18?/m1/s1
InChIKeyLWEXMLHGDHOYAM-DVKDBIPTSA-N
XLogP0.59
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120923752) is (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1cc(OC)cc(C(O)CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.
What is the InChIKey of (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is LWEXMLHGDHOYAM-DVKDBIPTSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-23-11-13(7-22-23)16-8-20-9-17(16)19(25)21-10-18(24)12-4-14(26-2)6-15(5-12)27-3/h4-7,11,16-18,20,24H,8-10H2,1-3H3,(H,21,25)/t16-,17+,18?/m1/s1.
What are the key properties of (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120923752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).