N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate

C29H37ClN6O4 — CID 22227913

IUPACN-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate
SMILESCOCCN(CCOC)C1CCN(c2ccc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3C)cc2C#N)CC1.O
InChIInChI=1S/C29H35ClN6O3.H2O/c1-21-27(20-32-36(21)26-7-4-23(30)5-8-26)29(37)33-24-6-9-28(22(18-24)19-31)35-12-10-25(11-13-35)34(14-16-38-2)15-17-39-3;/h4-9,18,20,25H,10-17H2,1-3H3,(H,33,37);1H2
InChIKeyVOFHJGFYESKSHD-UHFFFAOYSA-N
MW569.11 g/mol
LogP3.70
Rot. Bonds11

About N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate

N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate (PubChem CID 22227913) has the molecular formula C29H37ClN6O4 and a molecular weight of 569.11 g/mol. Its IUPAC name is N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate.

Molecular Properties

Compound NameN-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate
PubChem CID22227913
Molecular FormulaC29H37ClN6O4
Molecular Weight569.11 g/mol
Exact Mass568.26
IUPAC NameN-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate
SMILESCOCCN(CCOC)C1CCN(c2ccc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3C)cc2C#N)CC1.O
InChIInChI=1S/C29H35ClN6O3.H2O/c1-21-27(20-32-36(21)26-7-4-23(30)5-8-26)29(37)33-24-6-9-28(22(18-24)19-31)35-12-10-25(11-13-35)34(14-16-38-2)15-17-39-3;/h4-9,18,20,25H,10-17H2,1-3H3,(H,33,37);1H2
InChIKeyVOFHJGFYESKSHD-UHFFFAOYSA-N
XLogP3.70
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.11
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228128
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 139946010
4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid
CID 139946029
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 21018323
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22227979
N-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(4-iodophenyl)-5-methylpyrazole-4-carboxamide
CID 22227924
1-(4-chlorophenyl)-N-(3-cyano-4-piperidin-4-yloxyphenyl)-5-methylpyrazole-4-carboxamide
CID 22228133
N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1-(3,4-difluorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227981
1-(4-bromophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22228018

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate?
The IUPAC name of N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate (CID 22227913) is N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate.
What is the SMILES notation for N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate?
The canonical SMILES for N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate is COCCN(CCOC)C1CCN(c2ccc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3C)cc2C#N)CC1.O.
What is the InChIKey of N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate?
The InChIKey is VOFHJGFYESKSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O3.H2O/c1-21-27(20-32-36(21)26-7-4-23(30)5-8-26)29(37)33-24-6-9-28(22(18-24)19-31)35-12-10-25(11-13-35)34(14-16-38-2)15-17-39-3;/h4-9,18,20,25H,10-17H2,1-3H3,(H,33,37);1H2.
What are the key properties of N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate?
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate has a molecular weight of 569.11 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate is sourced from PubChem (CID 22227913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).