N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C21H22Cl2N4O2 — CID 17253368

IUPACN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C21H22Cl2N4O2/c1-12-19(13(2)27(25-12)11-15-16(22)8-6-9-17(15)23)24-21(28)20-14-7-4-3-5-10-18(14)29-26-20/h6,8-9H,3-5,7,10-11H2,1-2H3,(H,24,28)
InChIKeyMPGIWBFXRCZBKM-UHFFFAOYSA-N
MW433.34 g/mol
LogP5.36
Rot. Bonds4

About N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 17253368) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID17253368
Molecular FormulaC21H22Cl2N4O2
Molecular Weight433.34 g/mol
Exact Mass432.11
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C21H22Cl2N4O2/c1-12-19(13(2)27(25-12)11-15-16(22)8-6-9-17(15)23)24-21(28)20-14-7-4-3-5-10-18(14)29-26-20/h6,8-9H,3-5,7,10-11H2,1-2H3,(H,24,28)
InChIKeyMPGIWBFXRCZBKM-UHFFFAOYSA-N
XLogP5.36
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140744
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19337761
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444981
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484160
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19442181
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4620973
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylfuran-3-carboxamide
CID 4049438
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492523
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 17253368) is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1noc2c1CCCCC2.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is MPGIWBFXRCZBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c1-12-19(13(2)27(25-12)11-15-16(22)8-6-9-17(15)23)24-21(28)20-14-7-4-3-5-10-18(14)29-26-20/h6,8-9H,3-5,7,10-11H2,1-2H3,(H,24,28).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 433.34 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 17253368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).