[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone

C25H31N5OS — CID 45195744

IUPAC[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCC(N4CCN(c5ccccc5C)CC4)C3)n[nH]2)s1
InChIInChI=1S/C25H31N5OS/c1-18-6-3-4-8-23(18)29-14-12-28(13-15-29)20-7-5-11-30(17-20)25(31)22-16-21(26-27-22)24-10-9-19(2)32-24/h3-4,6,8-10,16,20H,5,7,11-15,17H2,1-2H3,(H,26,27)
InChIKeyHWLPPWOUELTCOS-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.18
Rot. Bonds4

About [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone

[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 45195744) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID45195744
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCC(N4CCN(c5ccccc5C)CC4)C3)n[nH]2)s1
InChIInChI=1S/C25H31N5OS/c1-18-6-3-4-8-23(18)29-14-12-28(13-15-29)20-7-5-11-30(17-20)25(31)22-16-21(26-27-22)24-10-9-19(2)32-24/h3-4,6,8-10,16,20H,5,7,11-15,17H2,1-2H3,(H,26,27)
InChIKeyHWLPPWOUELTCOS-UHFFFAOYSA-N
XLogP4.18
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45221624
4-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 95717493
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 42532864
[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 92693104
1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 45208229
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 30836006
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 42522862
[4-(2-methylphenyl)piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 46856970
(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986000
cyclopenten-1-yl-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 26394595
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42291710

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone (CID 45195744) is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCCC(N4CCN(c5ccccc5C)CC4)C3)n[nH]2)s1.
What is the InChIKey of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is HWLPPWOUELTCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-18-6-3-4-8-23(18)29-14-12-28(13-15-29)20-7-5-11-30(17-20)25(31)22-16-21(26-27-22)24-10-9-19(2)32-24/h3-4,6,8-10,16,20H,5,7,11-15,17H2,1-2H3,(H,26,27).
What are the key properties of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone?
[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 449.62 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 45195744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).