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

C26H25ClN6O3 — CID 53323687

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4cccc(Cl)c4)ccc3C)c2N)cc1
InChIInChI=1S/C26H25ClN6O3/c1-16-6-9-20(31-26(35)30-19-5-3-4-18(27)12-19)13-22(16)25(34)32-23-14-29-33(24(23)28)15-17-7-10-21(36-2)11-8-17/h3-14H,15,28H2,1-2H3,(H,32,34)(H2,30,31,35)
InChIKeyXFIBPQLDUPKNJF-UHFFFAOYSA-N
MW504.98 g/mol
LogP5.38
Rot. Bonds7

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

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide (PubChem CID 53323687) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide
PubChem CID53323687
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4cccc(Cl)c4)ccc3C)c2N)cc1
InChIInChI=1S/C26H25ClN6O3/c1-16-6-9-20(31-26(35)30-19-5-3-4-18(27)12-19)13-22(16)25(34)32-23-14-29-33(24(23)28)15-17-7-10-21(36-2)11-8-17/h3-14H,15,28H2,1-2H3,(H,32,34)(H2,30,31,35)
InChIKeyXFIBPQLDUPKNJF-UHFFFAOYSA-N
XLogP5.38
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 55.38
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-methoxybenzyl)-1H-pyrazol-4-yl)-2-methyl-5-(3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamido)benzamide
CID 53317057
7-(3-Chlorophenyl)-N6-(4-methoxyphenyl)-5-methyl-N3-(4-methylphenyl)-4H,7H-pyrazolo[1,5-A]pyrimidine-3,6-dicarboxamide
CID 135410432
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-[3-[1-[(4-Methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 136126577
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
1-[3-[1-[(4-Methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 136203004
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-4-[(3,4-dichlorophenyl)carbamoylamino]-2-methylbenzamide
CID 53317060
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

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide (CID 53323687) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide is COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4cccc(Cl)c4)ccc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide?
The InChIKey is XFIBPQLDUPKNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-16-6-9-20(31-26(35)30-19-5-3-4-18(27)12-19)13-22(16)25(34)32-23-14-29-33(24(23)28)15-17-7-10-21(36-2)11-8-17/h3-14H,15,28H2,1-2H3,(H,32,34)(H2,30,31,35).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide has a molecular weight of 504.98 g/mol, XLogP of 5.38, 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-[(3-chlorophenyl)carbamoylamino]-2-methylbenzamide is sourced from PubChem (CID 53323687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).