(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C17H18ClFN4O3 — CID 154617875

IUPAC(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cc(Cl)nn1C
InChIInChI=1S/C17H18ClFN4O3/c1-22-8-9(12-7-13(18)21-23(12)2)14(17(22)25)16(24)20-11-6-4-5-10(19)15(11)26-3/h4-7,9,14H,8H2,1-3H3,(H,20,24)/t9-,14+/m1/s1
InChIKeyMDNMIDKSQVRXIY-OTYXRUKQSA-N
MW380.81 g/mol
LogP2.03
Rot. Bonds4

About (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617875) has the molecular formula C17H18ClFN4O3 and a molecular weight of 380.81 g/mol. Its IUPAC name is (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID154617875
Molecular FormulaC17H18ClFN4O3
Molecular Weight380.81 g/mol
Exact Mass380.11
IUPAC Name(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cc(Cl)nn1C
InChIInChI=1S/C17H18ClFN4O3/c1-22-8-9(12-7-13(18)21-23(12)2)14(17(22)25)16(24)20-11-6-4-5-10(19)15(11)26-3/h4-7,9,14H,8H2,1-3H3,(H,20,24)/t9-,14+/m1/s1
InChIKeyMDNMIDKSQVRXIY-OTYXRUKQSA-N
XLogP2.03
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154617875) is (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is COc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cc(Cl)nn1C.
What is the InChIKey of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is MDNMIDKSQVRXIY-OTYXRUKQSA-N. The full InChI is InChI=1S/C17H18ClFN4O3/c1-22-8-9(12-7-13(18)21-23(12)2)14(17(22)25)16(24)20-11-6-4-5-10(19)15(11)26-3/h4-7,9,14H,8H2,1-3H3,(H,20,24)/t9-,14+/m1/s1.
What are the key properties of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 380.81 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-(3-fluoro-2-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).