(5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

C16H22N4OS — CID 56814125

IUPAC(5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCN(Cc3ccsc3)CC2)n[nH]1
InChIInChI=1S/C16H22N4OS/c1-12(2)14-9-15(18-17-14)16(21)20-6-4-19(5-7-20)10-13-3-8-22-11-13/h3,8-9,11-12H,4-7,10H2,1-2H3,(H,17,18)
InChIKeyFRXDQUIRXHYINZ-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.55
Rot. Bonds4

About (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

(5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 56814125) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID56814125
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCN(Cc3ccsc3)CC2)n[nH]1
InChIInChI=1S/C16H22N4OS/c1-12(2)14-9-15(18-17-14)16(21)20-6-4-19(5-7-20)10-13-3-8-22-11-13/h3,8-9,11-12H,4-7,10H2,1-2H3,(H,17,18)
InChIKeyFRXDQUIRXHYINZ-UHFFFAOYSA-N
XLogP2.55
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N'-[(3-methyl-2-thienyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 5345393
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CID 5782679
{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone
CID 16192189
N-[(3R)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 168294671
US10022354, Example 74
CID 121279707
N-({1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
CID 16187961
N-({1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
CID 16189501
N-[(4-fluorophenyl)methyl]-5-(4-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 49790776
3-Isopropyl-N'-(1-(2-thienyl)ethylidene)-1H-pyrazole-5-carbohydrazide
CID 5399812
1-(2-fluorophenyl)-4-[(3-thien-2-yl-1H-pyrazol-5-yl)carbonyl]piperazine
CID 20906445
1-[3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49676923
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 53498731

Frequently Asked Questions

What is the IUPAC name of (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (CID 56814125) is (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is CC(C)c1cc(C(=O)N2CCN(Cc3ccsc3)CC2)n[nH]1.
What is the InChIKey of (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is FRXDQUIRXHYINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12(2)14-9-15(18-17-14)16(21)20-6-4-19(5-7-20)10-13-3-8-22-11-13/h3,8-9,11-12H,4-7,10H2,1-2H3,(H,17,18).
What are the key properties of (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
(5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 318.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-yl-1H-pyrazol-3-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56814125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).