N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide

C27H29IN6O2 — CID 22227924

IUPACN-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(I)cc1
InChIInChI=1S/C27H29IN6O2/c1-19-25(18-30-34(19)24-5-2-21(28)3-6-24)27(35)31-22-4-7-26(20(16-22)17-29)33-10-8-23(9-11-33)32-12-14-36-15-13-32/h2-7,16,18,23H,8-15H2,1H3,(H,31,35)
InChIKeyFCHPDWGNAPBQCN-UHFFFAOYSA-N
MW596.47 g/mol
LogP4.21
Rot. Bonds5

About N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide

N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 22227924) has the molecular formula C27H29IN6O2 and a molecular weight of 596.47 g/mol. Its IUPAC name is N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID22227924
Molecular FormulaC27H29IN6O2
Molecular Weight596.47 g/mol
Exact Mass596.14
IUPAC NameN-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(I)cc1
InChIInChI=1S/C27H29IN6O2/c1-19-25(18-30-34(19)24-5-2-21(28)3-6-24)27(35)31-22-4-7-26(20(16-22)17-29)33-10-8-23(9-11-33)32-12-14-36-15-13-32/h2-7,16,18,23H,8-15H2,1H3,(H,31,35)
InChIKeyFCHPDWGNAPBQCN-UHFFFAOYSA-N
XLogP4.21
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide 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

1-(4-bromophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22228018
N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide;methane
CID 158319289
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 139946010
N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1-(3,4-difluorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227981
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228128
1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228136
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 21018323
4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid
CID 139946029
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227914
1-(4-chlorophenyl)-N-[3-cyano-4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22228083
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate
CID 22227913
N-[3-cyano-4-(2-morpholin-4-ylethylsulfanyl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 22228047

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide (CID 22227924) is N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(I)cc1.
What is the InChIKey of N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is FCHPDWGNAPBQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN6O2/c1-19-25(18-30-34(19)24-5-2-21(28)3-6-24)27(35)31-22-4-7-26(20(16-22)17-29)33-10-8-23(9-11-33)32-12-14-36-15-13-32/h2-7,16,18,23H,8-15H2,1H3,(H,31,35).
What are the key properties of N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide?
N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 596.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 22227924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).