3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide

C21H20Cl5N5O — CID 127052885

IUPAC3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1ncc(Cl)c1-c1c(Cl)c(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)n(C)c1Cl
InChIInChI=1S/C21H20Cl5N5O/c1-30-18(16(25)15(19(30)26)17-14(24)10-28-31(17)2)20(32)29-21(5-7-27-8-6-21)11-3-4-12(22)13(23)9-11/h3-4,9-10,27H,5-8H2,1-2H3,(H,29,32)
InChIKeyKVAVJEATGWWGCE-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.70
Rot. Bonds4

About 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide

3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 127052885) has the molecular formula C21H20Cl5N5O and a molecular weight of 535.69 g/mol. Its IUPAC name is 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide
PubChem CID127052885
Molecular FormulaC21H20Cl5N5O
Molecular Weight535.69 g/mol
Exact Mass533.01
IUPAC Name3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1ncc(Cl)c1-c1c(Cl)c(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)n(C)c1Cl
InChIInChI=1S/C21H20Cl5N5O/c1-30-18(16(25)15(19(30)26)17-14(24)10-28-31(17)2)20(32)29-21(5-7-27-8-6-21)11-3-4-12(22)13(23)9-11/h3-4,9-10,27H,5-8H2,1-2H3,(H,29,32)
InChIKeyKVAVJEATGWWGCE-UHFFFAOYSA-N
XLogP5.70
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135449325
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135453331
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-ethyl-N-methyl-1H-pyrrole-2-carboxamide
CID 135523935
N-Benzyl-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-methyl-1H-pyrrole-2-carboxamide
CID 135523938
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-(2-(pyridin-3-yl)-ethyl)-1H-pyrrole-2-carboxamide
CID 135523940
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-((R)-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 135523941
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-((S)-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 135523960
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135529466
(3,4-Dichlorophenyl)-[4-[[(4-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10789420
4-(3,4-dichlorophenyl)-N-phenyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
CID 44536595
N-benzyl-4-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
CID 44536596
N-benzyl-4-(3,4-dichlorophenyl)-N-methyl-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]pyrazole-3-carboxamide
CID 44536598

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide (CID 127052885) is 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide is Cn1ncc(Cl)c1-c1c(Cl)c(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)n(C)c1Cl.
What is the InChIKey of 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is KVAVJEATGWWGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl5N5O/c1-30-18(16(25)15(19(30)26)17-14(24)10-28-31(17)2)20(32)29-21(5-7-27-8-6-21)11-3-4-12(22)13(23)9-11/h3-4,9-10,27H,5-8H2,1-2H3,(H,29,32).
What are the key properties of 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide?
3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-(3,4-dichlorophenyl)piperidin-4-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 127052885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).