1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide

C23H28ClN9O2 — CID 137253679

IUPAC1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide
SMILESC=Nc1c(/C(N)=N/C)c(-c2ncc[nH]2)nn1CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)C[C@@H]1C
InChIInChI=1S/C23H28ClN9O2/c1-14-12-31(15-5-6-16(24)17(11-15)35-4)9-10-32(14)18(34)13-33-23(27-3)19(21(25)26-2)20(30-33)22-28-7-8-29-22/h5-8,11,14H,3,9-10,12-13H2,1-2,4H3,(H2,25,26)(H,28,29)/t14-/m0/s1
InChIKeyBZMQZMJEIJJNQM-AWEZNQCLSA-N
MW497.99 g/mol
LogP2.34
Rot. Bonds7

About 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide

1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide (PubChem CID 137253679) has the molecular formula C23H28ClN9O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide.

Molecular Properties

Compound Name1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide
PubChem CID137253679
Molecular FormulaC23H28ClN9O2
Molecular Weight497.99 g/mol
Exact Mass497.21
IUPAC Name1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide
SMILESC=Nc1c(/C(N)=N/C)c(-c2ncc[nH]2)nn1CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)C[C@@H]1C
InChIInChI=1S/C23H28ClN9O2/c1-14-12-31(15-5-6-16(24)17(11-15)35-4)9-10-32(14)18(34)13-33-23(27-3)19(21(25)26-2)20(30-33)22-28-7-8-29-22/h5-8,11,14H,3,9-10,12-13H2,1-2,4H3,(H2,25,26)(H,28,29)/t14-/m0/s1
InChIKeyBZMQZMJEIJJNQM-AWEZNQCLSA-N
XLogP2.34
TPSA130.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ccx-354
CID 135565361
US10071988, Example 224
CID 130302238
(S)-3-(2-(((S)-1-(1-(4-chloro-3-methoxyphenyl)-1H-imidazol-4-yl)ethyl)amino)pyrimidine-4-yl)-4-isopropyl-1-methylimidazolidine-2-one
CID 130469698
US20250388602, Example 29
CID 169106127
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone
CID 11443285
1-[4-(4-Chloro-2-fluoro-5-methoxyphenyl)-2-(S)-methylpiperazin-1-yl]-2-pyrazolo[3,4-b]pyridine-1-ylethanone
CID 11984566
1-[4-(4-Chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
CID 16005364
1-[4-(4-Chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
CID 16005446
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(3-fluoropyrazolo[5,4-b]pyridin-1-yl)ethanone
CID 16005449
1-[(S)-4-(4-Chloro-2-fluoro-5-methoxy-phenyl)-2-methyl-piperazin-1-yl]-2-(3-iodo-pyrazolo[3,4-b]pyridin-1-yl)-ethanone
CID 16006032
2-(3-Aminopyrazolo[3,4-b]pyridin-1-yl)-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
CID 16006117
1-[4-(4-Chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
CID 16006118

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide?
The IUPAC name of 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide (CID 137253679) is 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide.
What is the SMILES notation for 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide?
The canonical SMILES for 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide is C=Nc1c(/C(N)=N/C)c(-c2ncc[nH]2)nn1CC(=O)N1CCN(c2ccc(Cl)c(OC)c2)C[C@@H]1C.
What is the InChIKey of 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide?
The InChIKey is BZMQZMJEIJJNQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28ClN9O2/c1-14-12-31(15-5-6-16(24)17(11-15)35-4)9-10-32(14)18(34)13-33-23(27-3)19(21(25)26-2)20(30-33)22-28-7-8-29-22/h5-8,11,14H,3,9-10,12-13H2,1-2,4H3,(H2,25,26)(H,28,29)/t14-/m0/s1.
What are the key properties of 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide?
1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide has a molecular weight of 497.99 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-3-(1H-imidazol-2-yl)-N'-methyl-5-(methylideneamino)pyrazole-4-carboximidamide is sourced from PubChem (CID 137253679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).