N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide

C26H24Cl2N6O3 — CID 53318346

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4c(Cl)cccc4Cl)ccc3C)c2N)cc1
InChIInChI=1S/C26H24Cl2N6O3/c1-15-6-9-17(31-26(36)33-23-20(27)4-3-5-21(23)28)12-19(15)25(35)32-22-13-30-34(24(22)29)14-16-7-10-18(37-2)11-8-16/h3-13H,14,29H2,1-2H3,(H,32,35)(H2,31,33,36)
InChIKeyNSUZTBGRKOIXOR-UHFFFAOYSA-N
MW539.42 g/mol
LogP6.03
Rot. Bonds7

About N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide (PubChem CID 53318346) has the molecular formula C26H24Cl2N6O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide
PubChem CID53318346
Molecular FormulaC26H24Cl2N6O3
Molecular Weight539.42 g/mol
Exact Mass538.13
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4c(Cl)cccc4Cl)ccc3C)c2N)cc1
InChIInChI=1S/C26H24Cl2N6O3/c1-15-6-9-17(31-26(36)33-23-20(27)4-3-5-21(23)28)12-19(15)25(35)32-22-13-30-34(24(22)29)14-16-7-10-18(37-2)11-8-16/h3-13H,14,29H2,1-2H3,(H,32,35)(H2,31,33,36)
InChIKeyNSUZTBGRKOIXOR-UHFFFAOYSA-N
XLogP6.03
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide (CID 53318346) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide is COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4c(Cl)cccc4Cl)ccc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide?
The InChIKey is NSUZTBGRKOIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O3/c1-15-6-9-17(31-26(36)33-23-20(27)4-3-5-21(23)28)12-19(15)25(35)32-22-13-30-34(24(22)29)14-16-7-10-18(37-2)11-8-16/h3-13H,14,29H2,1-2H3,(H,32,35)(H2,31,33,36).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide has a molecular weight of 539.42 g/mol, XLogP of 6.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide is sourced from PubChem (CID 53318346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).