4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride

C29H44Cl3N5O3 — CID 155229814

IUPAC4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride
SMILESCCCCCCCCCCCCOCn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCNCC2)n1.Cl
InChIInChI=1S/C29H43Cl2N5O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-19-39-21-36-20-25(34-28(37)26-23(30)13-12-14-24(26)31)27(35-36)29(38)33-22-15-17-32-18-16-22;/h12-14,20,22,32H,2-11,15-19,21H2,1H3,(H,33,38)(H,34,37);1H
InChIKeyQVJYMBMCUJSSHJ-UHFFFAOYSA-N
MW617.06 g/mol
LogP7.24
Rot. Bonds17

About 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride

4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride (PubChem CID 155229814) has the molecular formula C29H44Cl3N5O3 and a molecular weight of 617.06 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride
PubChem CID155229814
Molecular FormulaC29H44Cl3N5O3
Molecular Weight617.06 g/mol
Exact Mass615.25
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride
SMILESCCCCCCCCCCCCOCn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCNCC2)n1.Cl
InChIInChI=1S/C29H43Cl2N5O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-19-39-21-36-20-25(34-28(37)26-23(30)13-12-14-24(26)31)27(35-36)29(38)33-22-15-17-32-18-16-22;/h12-14,20,22,32H,2-11,15-19,21H2,1H3,(H,33,38)(H,34,37);1H
InChIKeyQVJYMBMCUJSSHJ-UHFFFAOYSA-N
XLogP7.24
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.06
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride with MolForge

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Related Compounds

[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride
CID 165111593
4-[(2,6-dichlorobenzoyl)amino]-1-methylsulfonyl-N-piperidin-4-ylpyrazole-3-carboxamide
CID 171649605
4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide
CID 171649627
tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 155229817
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrrole-3-carboxamide
CID 177382788
propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate
CID 167138521
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid
CID 155713999
methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
CID 155229806
4-[(2,6-dichlorobenzoyl)amino]-1-[2-[3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoylamino]ethyl]-N-piperidin-4-ylpyrazole-3-carboxamide
CID 171526073
3-(2-chlorophenyl)-1-methyl-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119390437
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazol-1-ium-3-carboxamide
CID 143263793
4-pentoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453192

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride (CID 155229814) is 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride is CCCCCCCCCCCCOCn1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCNCC2)n1.Cl.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is QVJYMBMCUJSSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43Cl2N5O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-19-39-21-36-20-25(34-28(37)26-23(30)13-12-14-24(26)31)27(35-36)29(38)33-22-15-17-32-18-16-22;/h12-14,20,22,32H,2-11,15-19,21H2,1H3,(H,33,38)(H,34,37);1H.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride?
4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 617.06 g/mol, XLogP of 7.24, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 155229814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).