(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone

C12H18ClN3O — CID 114668061

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone
SMILESCC(C)n1ncc(Cl)c1C(=O)C1CCCNC1
InChIInChI=1S/C12H18ClN3O/c1-8(2)16-11(10(13)7-15-16)12(17)9-4-3-5-14-6-9/h7-9,14H,3-6H2,1-2H3
InChIKeyCQMQMLNERHKNNE-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.30
Rot. Bonds3

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone

(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone (PubChem CID 114668061) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone
PubChem CID114668061
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone
SMILESCC(C)n1ncc(Cl)c1C(=O)C1CCCNC1
InChIInChI=1S/C12H18ClN3O/c1-8(2)16-11(10(13)7-15-16)12(17)9-4-3-5-14-6-9/h7-9,14H,3-6H2,1-2H3
InChIKeyCQMQMLNERHKNNE-UHFFFAOYSA-N
XLogP2.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-2-ylmethanone
CID 114668046
3-(4-chloro-1-propan-2-ylpyrazol-5-yl)piperidine
CID 83840007
(2-aminocyclopentyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669693
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thian-2-yl)methanone
CID 114641823
(2-aminocycloheptyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114670428
azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669872
piperidin-3-yl-(3-propan-2-ylimidazol-4-yl)methanone
CID 84735301
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 114640104
(2-propan-2-ylpyrazol-3-yl)-pyrrolidin-3-ylmethanone
CID 84734168
(3R)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)piperidine-3-carboxamide
CID 81124224
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114641341

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone (CID 114668061) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone is CC(C)n1ncc(Cl)c1C(=O)C1CCCNC1.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone?
The InChIKey is CQMQMLNERHKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8(2)16-11(10(13)7-15-16)12(17)9-4-3-5-14-6-9/h7-9,14H,3-6H2,1-2H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone has a molecular weight of 255.75 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone is sourced from PubChem (CID 114668061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).