N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide

C22H28ClN5O — CID 30212377

IUPACN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
SMILESCc1cc(C)n(CCC(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)n1
InChIInChI=1S/C22H28ClN5O/c1-15-12-16(2)27(24-15)11-10-22(29)26(5)14-20-17(3)25-28(18(20)4)13-19-8-6-7-9-21(19)23/h6-9,12H,10-11,13-14H2,1-5H3
InChIKeyKBWGNQYPSBBBOJ-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.06
Rot. Bonds7

About N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide

N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide (PubChem CID 30212377) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
PubChem CID30212377
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
SMILESCc1cc(C)n(CCC(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)n1
InChIInChI=1S/C22H28ClN5O/c1-15-12-16(2)27(24-15)11-10-22(29)26(5)14-20-17(3)25-28(18(20)4)13-19-8-6-7-9-21(19)23/h6-9,12H,10-11,13-14H2,1-5H3
InChIKeyKBWGNQYPSBBBOJ-UHFFFAOYSA-N
XLogP4.06
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 31325871
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 31325968
3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide
CID 39973496
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylazetidin-3-amine
CID 120847482
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 31326245
3-chloro-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzenesulfonamide
CID 39795407
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 79225656
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
3-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
CID 114230520
N-[(2-bromophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-N-methylacetamide
CID 60697714
1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 35591804

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide (CID 30212377) is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide is Cc1cc(C)n(CCC(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)n1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide?
The InChIKey is KBWGNQYPSBBBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-15-12-16(2)27(24-15)11-10-22(29)26(5)14-20-17(3)25-28(18(20)4)13-19-8-6-7-9-21(19)23/h6-9,12H,10-11,13-14H2,1-5H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide?
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide has a molecular weight of 413.95 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 30212377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).