1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide

C22H22Cl2N4O2 — CID 55817240

IUPAC1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C22H22Cl2N4O2/c1-13(2)25-21(29)16-9-10-17(23)18(11-16)26-22(30)19-14(3)27-28(20(19)24)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyDDGWWUVQKDZARX-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.94
Rot. Bonds6

About 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 55817240) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide
PubChem CID55817240
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C22H22Cl2N4O2/c1-13(2)25-21(29)16-9-10-17(23)18(11-16)26-22(30)19-14(3)27-28(20(19)24)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyDDGWWUVQKDZARX-UHFFFAOYSA-N
XLogP4.94
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 34194090
4-chloro-3-(4-phenylbutanoylamino)-N-propan-2-ylbenzamide
CID 60532091
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
methyl 2-[[4-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]benzoyl]amino]acetate
CID 55396902
1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
CID 43025487
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
1-benzyl-5-chloro-N-(4-ethoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 2489518
1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide
CID 31109395

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide (CID 55817240) is 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl.
What is the InChIKey of 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is DDGWWUVQKDZARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-13(2)25-21(29)16-9-10-17(23)18(11-16)26-22(30)19-14(3)27-28(20(19)24)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 445.35 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55817240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).