[4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone

C21H27N5O2 — CID 126768545

IUPAC[4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)Cn1ncc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)c1C1CC1
InChIInChI=1S/C21H27N5O2/c1-15(2)14-26-19(16-5-6-16)18(13-23-26)21(28)25-10-8-24(9-11-25)20(27)17-4-3-7-22-12-17/h3-4,7,12-13,15-16H,5-6,8-11,14H2,1-2H3
InChIKeyVXUAEDYPTIWKQQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.41
Rot. Bonds5

About [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 126768545) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID126768545
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)Cn1ncc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)c1C1CC1
InChIInChI=1S/C21H27N5O2/c1-15(2)14-26-19(16-5-6-16)18(13-23-26)21(28)25-10-8-24(9-11-25)20(27)17-4-3-7-22-12-17/h3-4,7,12-13,15-16H,5-6,8-11,14H2,1-2H3
InChIKeyVXUAEDYPTIWKQQ-UHFFFAOYSA-N
XLogP2.41
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 126769377
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 126768461
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
[4-(1-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 112537616
[(3aS,8aS)-2-(2-methylpropyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
CID 124824669
N-butan-2-yl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 113002848
N'-propan-2-yl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90520964
N-propan-2-yl-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzamide
CID 136519238
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 82032366

Frequently Asked Questions

What is the IUPAC name of [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 126768545) is [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone is CC(C)Cn1ncc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)c1C1CC1.
What is the InChIKey of [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is VXUAEDYPTIWKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15(2)14-26-19(16-5-6-16)18(13-23-26)21(28)25-10-8-24(9-11-25)20(27)17-4-3-7-22-12-17/h3-4,7,12-13,15-16H,5-6,8-11,14H2,1-2H3.
What are the key properties of [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 381.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 126768545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).