[4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C26H27ClN4O4 — CID 31368615

IUPAC[4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCc1ccc(Cn2nc(C)c(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2Cl)cc1
InChIInChI=1S/C26H27ClN4O4/c1-17-7-9-19(10-8-17)15-31-24(27)23(18(2)28-31)26(33)30-13-11-29(12-14-30)25(32)22-16-34-20-5-3-4-6-21(20)35-22/h3-10,22H,11-16H2,1-2H3/t22-/m1/s1
InChIKeyOJTGKSNKTADBMJ-JOCHJYFZSA-N
MW494.98 g/mol
LogP3.33
Rot. Bonds4

About [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

[4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 31368615) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID31368615
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name[4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESCc1ccc(Cn2nc(C)c(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2Cl)cc1
InChIInChI=1S/C26H27ClN4O4/c1-17-7-9-19(10-8-17)15-31-24(27)23(18(2)28-31)26(33)30-13-11-29(12-14-30)25(32)22-16-34-20-5-3-4-6-21(20)35-22/h3-10,22H,11-16H2,1-2H3/t22-/m1/s1
InChIKeyOJTGKSNKTADBMJ-JOCHJYFZSA-N
XLogP3.33
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone with MolForge

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Related Compounds

[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769617
[4-(2-chloro-5-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 97489585
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655689
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655688
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976104
[4-[5-(2,3-dichlorophenyl)furan-2-carbonyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42887896
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55353079
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 95139427

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 31368615) is [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2Cl)cc1.
What is the InChIKey of [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is OJTGKSNKTADBMJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-17-7-9-19(10-8-17)15-31-24(27)23(18(2)28-31)26(33)30-13-11-29(12-14-30)25(32)22-16-34-20-5-3-4-6-21(20)35-22/h3-10,22H,11-16H2,1-2H3/t22-/m1/s1.
What are the key properties of [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
[4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 494.98 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 31368615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).