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

C26H32N6O3 — CID 53317063

IUPACN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)NC4CCCCC4)ccc3C)c2N)cc1
InChIInChI=1S/C26H32N6O3/c1-17-8-11-20(30-26(34)29-19-6-4-3-5-7-19)14-22(17)25(33)31-23-15-28-32(24(23)27)16-18-9-12-21(35-2)13-10-18/h8-15,19H,3-7,16,27H2,1-2H3,(H,31,33)(H2,29,30,34)
InChIKeyVWUGMYCCMJKMSZ-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.54
Rot. Bonds7

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

N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide (PubChem CID 53317063) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide
PubChem CID53317063
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC NameN-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide
SMILESCOc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)NC4CCCCC4)ccc3C)c2N)cc1
InChIInChI=1S/C26H32N6O3/c1-17-8-11-20(30-26(34)29-19-6-4-3-5-7-19)14-22(17)25(33)31-23-15-28-32(24(23)27)16-18-9-12-21(35-2)13-10-18/h8-15,19H,3-7,16,27H2,1-2H3,(H,31,33)(H2,29,30,34)
InChIKeyVWUGMYCCMJKMSZ-UHFFFAOYSA-N
XLogP4.54
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.54
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-(cyclohexylcarbamoylamino)-2-methylbenzamide?
The IUPAC name of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide (CID 53317063) is N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide.
What is the SMILES notation for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide?
The canonical SMILES for N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide is COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)NC4CCCCC4)ccc3C)c2N)cc1.
What is the InChIKey of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide?
The InChIKey is VWUGMYCCMJKMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17-8-11-20(30-26(34)29-19-6-4-3-5-7-19)14-22(17)25(33)31-23-15-28-32(24(23)27)16-18-9-12-21(35-2)13-10-18/h8-15,19H,3-7,16,27H2,1-2H3,(H,31,33)(H2,29,30,34).
What are the key properties of N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide?
N-[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-5-(cyclohexylcarbamoylamino)-2-methylbenzamide has a molecular weight of 476.58 g/mol, XLogP of 4.54, 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-(cyclohexylcarbamoylamino)-2-methylbenzamide is sourced from PubChem (CID 53317063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).