(4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone

C21H28ClN3O — CID 45231914

IUPAC(4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCCCn1ncc(CN2CCCC(C(=O)c3ccc(Cl)cc3C)C2)c1C
InChIInChI=1S/C21H28ClN3O/c1-4-9-25-16(3)18(12-23-25)14-24-10-5-6-17(13-24)21(26)20-8-7-19(22)11-15(20)2/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3
InChIKeyNGCKLWRBBJFDMQ-UHFFFAOYSA-N
MW373.93 g/mol
LogP4.66
Rot. Bonds6

About (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone

(4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (PubChem CID 45231914) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
PubChem CID45231914
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name(4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCCCn1ncc(CN2CCCC(C(=O)c3ccc(Cl)cc3C)C2)c1C
InChIInChI=1S/C21H28ClN3O/c1-4-9-25-16(3)18(12-23-25)14-24-10-5-6-17(13-24)21(26)20-8-7-19(22)11-15(20)2/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3
InChIKeyNGCKLWRBBJFDMQ-UHFFFAOYSA-N
XLogP4.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone (CID 45231914) is (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is CCCn1ncc(CN2CCCC(C(=O)c3ccc(Cl)cc3C)C2)c1C.
What is the InChIKey of (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is NGCKLWRBBJFDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O/c1-4-9-25-16(3)18(12-23-25)14-24-10-5-6-17(13-24)21(26)20-8-7-19(22)11-15(20)2/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3.
What are the key properties of (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone?
(4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 373.93 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45231914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).