[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C20H34N4O — CID 97116000

IUPAC[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CCCC[C@H]1CN1CCCC1
InChIInChI=1S/C20H34N4O/c1-4-24-19(14-17(21-24)13-16(2)3)20(25)23-12-6-5-9-18(23)15-22-10-7-8-11-22/h14,16,18H,4-13,15H2,1-3H3/t18-/m0/s1
InChIKeyRQJKVJJEYMPOAN-SFHVURJKSA-N
MW346.52 g/mol
LogP3.19
Rot. Bonds6

About [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 97116000) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID97116000
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESCCn1nc(CC(C)C)cc1C(=O)N1CCCC[C@H]1CN1CCCC1
InChIInChI=1S/C20H34N4O/c1-4-24-19(14-17(21-24)13-16(2)3)20(25)23-12-6-5-9-18(23)15-22-10-7-8-11-22/h14,16,18H,4-13,15H2,1-3H3/t18-/m0/s1
InChIKeyRQJKVJJEYMPOAN-SFHVURJKSA-N
XLogP3.19
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 70779113
(1,3-diethylpyrazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261829
(1,3-diethylpyrazol-5-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66122565
(3R)-1-[1-ethyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidine-3-carboxamide
CID 97136755
1-[1-(1,3-diethylpyrazole-5-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541209
(4-cyclopropyl-2-methylpiperazin-1-yl)-[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 157016753
(2-ethyl-5-methylpyrazol-3-yl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 66122618
1-(1,3-diethylpyrazole-5-carbonyl)piperidine-2-carboxylic acid
CID 66122346
[2-(3-aminopropyl)pyrrolidin-1-yl]-(1,3-diethylpyrazol-5-yl)methanone
CID 66121036
[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 95136458
3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 66126978
1-(1,3-diethylpyrazole-5-carbonyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77113104

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 97116000) is [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is CCn1nc(CC(C)C)cc1C(=O)N1CCCC[C@H]1CN1CCCC1.
What is the InChIKey of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is RQJKVJJEYMPOAN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-24-19(14-17(21-24)13-16(2)3)20(25)23-12-6-5-9-18(23)15-22-10-7-8-11-22/h14,16,18H,4-13,15H2,1-3H3/t18-/m0/s1.
What are the key properties of [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 346.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 97116000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).