[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate

C22H20ClN5O2 — CID 89143219

IUPAC[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate
SMILESCN/N=C(\OC=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIInChI=1S/C22H20ClN5O2/c1-14-20(10-16-4-6-17(7-5-16)22(26-25-3)30-13-29)15(2)28(27-14)19-9-8-18(12-24)21(23)11-19/h4-9,11,13,25H,10H2,1-3H3/b26-22-
InChIKeySMLKJXCLYHGPMO-ROMGYVFFSA-N
MW421.89 g/mol
LogP3.66
Rot. Bonds6

About [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate

[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate (PubChem CID 89143219) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate.

Molecular Properties

Compound Name[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate
PubChem CID89143219
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate
SMILESCN/N=C(\OC=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIInChI=1S/C22H20ClN5O2/c1-14-20(10-16-4-6-17(7-5-16)22(26-25-3)30-13-29)15(2)28(27-14)19-9-8-18(12-24)21(23)11-19/h4-9,11,13,25H,10H2,1-3H3/b26-22-
InChIKeySMLKJXCLYHGPMO-ROMGYVFFSA-N
XLogP3.66
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 68967950
2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile
CID 143869310
2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 68967000
2-chloro-4-[4-[[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68997402
2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile
CID 68969999
5-[4-[[1-(4-amino-3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
CID 89143223
N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55755436
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 57400048
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methylbenzonitrile
CID 81281768
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 33409391
N-[[4-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 155022665

Frequently Asked Questions

What is the IUPAC name of [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate?
The IUPAC name of [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate (CID 89143219) is [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate.
What is the SMILES notation for [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate?
The canonical SMILES for [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate is CN/N=C(\OC=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1.
What is the InChIKey of [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate?
The InChIKey is SMLKJXCLYHGPMO-ROMGYVFFSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-14-20(10-16-4-6-17(7-5-16)22(26-25-3)30-13-29)15(2)28(27-14)19-9-8-18(12-24)21(23)11-19/h4-9,11,13,25H,10H2,1-3H3/b26-22-.
What are the key properties of [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate?
[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate has a molecular weight of 421.89 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate is sourced from PubChem (CID 89143219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).