(3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

C18H24N4O2 — CID 124606829

IUPAC(3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCOc1c(C)ccc(NC(=O)N2CC[C@@H](c3cnn(C)c3)C2)c1C
InChIInChI=1S/C18H24N4O2/c1-12-5-6-16(13(2)17(12)24-4)20-18(23)22-8-7-14(11-22)15-9-19-21(3)10-15/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyARGTWSSKEUBNFY-CQSZACIVSA-N
MW328.42 g/mol
LogP3.07
Rot. Bonds3

About (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide

(3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (PubChem CID 124606829) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
PubChem CID124606829
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
SMILESCOc1c(C)ccc(NC(=O)N2CC[C@@H](c3cnn(C)c3)C2)c1C
InChIInChI=1S/C18H24N4O2/c1-12-5-6-16(13(2)17(12)24-4)20-18(23)22-8-7-14(11-22)15-9-19-21(3)10-15/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyARGTWSSKEUBNFY-CQSZACIVSA-N
XLogP3.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide (CID 124606829) is (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is COc1c(C)ccc(NC(=O)N2CC[C@@H](c3cnn(C)c3)C2)c1C.
What is the InChIKey of (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is ARGTWSSKEUBNFY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-5-6-16(13(2)17(12)24-4)20-18(23)22-8-7-14(11-22)15-9-19-21(3)10-15/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,20,23)/t14-/m1/s1.
What are the key properties of (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide?
(3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-methoxy-2,4-dimethylphenyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124606829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).