(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

C17H21ClN4O — CID 138039211

IUPAC(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(Cl)nc(C(=O)N2CC(c3cnn(C)c3)C(C)(C)C2)c1
InChIInChI=1S/C17H21ClN4O/c1-11-5-14(20-15(18)6-11)16(23)22-9-13(17(2,3)10-22)12-7-19-21(4)8-12/h5-8,13H,9-10H2,1-4H3
InChIKeyCPHONUJYZYNRBU-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.04
Rot. Bonds2

About (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 138039211) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID138039211
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(Cl)nc(C(=O)N2CC(c3cnn(C)c3)C(C)(C)C2)c1
InChIInChI=1S/C17H21ClN4O/c1-11-5-14(20-15(18)6-11)16(23)22-9-13(17(2,3)10-22)12-7-19-21(4)8-12/h5-8,13H,9-10H2,1-4H3
InChIKeyCPHONUJYZYNRBU-UHFFFAOYSA-N
XLogP3.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (CID 138039211) is (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is Cc1cc(Cl)nc(C(=O)N2CC(c3cnn(C)c3)C(C)(C)C2)c1.
What is the InChIKey of (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is CPHONUJYZYNRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-11-5-14(20-15(18)6-11)16(23)22-9-13(17(2,3)10-22)12-7-19-21(4)8-12/h5-8,13H,9-10H2,1-4H3.
What are the key properties of (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
(6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 332.84 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methyl-2-pyridinyl)-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138039211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).