[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C26H26ClN5O2 — CID 3954980

IUPAC[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-c4cccn4C)nn3-c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C26H26ClN5O2/c1-29-13-5-8-24(29)22-18-25(32(28-22)23-7-4-3-6-21(23)27)26(33)31-16-14-30(15-17-31)19-9-11-20(34-2)12-10-19/h3-13,18H,14-17H2,1-2H3
InChIKeyROQAPTISJQQKMU-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.50
Rot. Bonds5

About [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 3954980) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID3954980
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Name[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-c4cccn4C)nn3-c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C26H26ClN5O2/c1-29-13-5-8-24(29)22-18-25(32(28-22)23-7-4-3-6-21(23)27)26(33)31-16-14-30(15-17-31)19-9-11-20(34-2)12-10-19/h3-13,18H,14-17H2,1-2H3
InChIKeyROQAPTISJQQKMU-UHFFFAOYSA-N
XLogP4.50
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3907292
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1053670
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7360595
[1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3640244
[1-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759039
[3-(2-chlorophenyl)-1-(3-chlorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42662575
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-phenylpyrazol-5-yl]methanone
CID 3510138
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 4040935
[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 3999491
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 42877550
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812015

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 3954980) is [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(-c4cccn4C)nn3-c3ccccc3Cl)CC2)cc1.
What is the InChIKey of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is ROQAPTISJQQKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-29-13-5-8-24(29)22-18-25(32(28-22)23-7-4-3-6-21(23)27)26(33)31-16-14-30(15-17-31)19-9-11-20(34-2)12-10-19/h3-13,18H,14-17H2,1-2H3.
What are the key properties of [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 475.98 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3954980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).