N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide

C26H24Cl2N6O3 — CID 53317060

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3C)c2N)cc1
InChIInChI=1S/C26H24Cl2N6O3/c1-15-11-17(31-26(36)32-18-6-10-21(27)22(28)12-18)5-9-20(15)25(35)33-23-13-30-34(24(23)29)14-16-3-7-19(37-2)8-4-16/h3-13H,14,29H2,1-2H3,(H,33,35)(H2,31,32,36)
InChIKeyHKPUATYBQLNRIP-UHFFFAOYSA-N
MW539.42 g/mol
LogP6.03
Rot. Bonds7

About N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide (PubChem CID 53317060) 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]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide
PubChem CID53317060
Molecular FormulaC26H24Cl2N6O3
Molecular Weight539.42 g/mol
Exact Mass538.13
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3C)c2N)cc1
InChIInChI=1S/C26H24Cl2N6O3/c1-15-11-17(31-26(36)32-18-6-10-21(27)22(28)12-18)5-9-20(15)25(35)33-23-13-30-34(24(23)29)14-16-3-7-19(37-2)8-4-16/h3-13H,14,29H2,1-2H3,(H,33,35)(H2,31,32,36)
InChIKeyHKPUATYBQLNRIP-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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Related Compounds

N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-5-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-2-methylbenzamide
CID 52938983
N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-5-(3-(trifluoromethyl)benzamido)benzamide
CID 52939107
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide
CID 53323687
1-(3-Chlorophenyl)-3-[3-[1-[(4-methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]urea
CID 136126575
1-(4-Chlorophenyl)-3-[3-[1-[(4-methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]urea
CID 136196484
1-(3,5-Dichlorophenyl)-3-[3-[1-[(4-methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]urea
CID 136196506
N-(5-Amino-1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-2-methylbenzamide
CID 53323686
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-methylbenzamide
CID 53317062
1-(3,4-Dichlorophenyl)-3-[3-[1-[(4-methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]urea
CID 136126576
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[(4-methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]urea
CID 136196470
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide
CID 53317063
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,6-dichlorophenyl)carbamoylamino]-2-methylbenzamide
CID 53318346

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide (CID 53317060) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide is COc1ccc(Cn2ncc(NC(=O)c3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide?
The InChIKey is HKPUATYBQLNRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O3/c1-15-11-17(31-26(36)32-18-6-10-21(27)22(28)12-18)5-9-20(15)25(35)33-23-13-30-34(24(23)29)14-16-3-7-19(37-2)8-4-16/h3-13H,14,29H2,1-2H3,(H,33,35)(H2,31,32,36).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-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]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide is sourced from PubChem (CID 53317060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).