5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C21H23N5O3 — CID 147719984

IUPAC5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(CCO)c(N)c2C(N)=O)cc1
InChIInChI=1S/C21H23N5O3/c1-13-4-2-3-5-16(13)21(29)24-12-14-6-8-15(9-7-14)18-17(20(23)28)19(22)26(25-18)10-11-27/h2-9,27H,10-12,22H2,1H3,(H2,23,28)(H,24,29)
InChIKeyGWJMPFAZSLAQHP-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.46
Rot. Bonds7

About 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 147719984) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID147719984
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(CCO)c(N)c2C(N)=O)cc1
InChIInChI=1S/C21H23N5O3/c1-13-4-2-3-5-16(13)21(29)24-12-14-6-8-15(9-7-14)18-17(20(23)28)19(22)26(25-18)10-11-27/h2-9,27H,10-12,22H2,1H3,(H2,23,28)(H,24,29)
InChIKeyGWJMPFAZSLAQHP-UHFFFAOYSA-N
XLogP1.46
TPSA136.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 161120119
5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 159211655
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxamide
CID 129248012
5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methylphenyl)pyrazole-4-carboxamide;methyl 4-[5-amino-4-carbamoyl-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazol-1-yl]benzoate
CID 159784016
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
5-amino-1-butan-2-yl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248258
5-amino-1-cyclobutyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248209
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129247863
5-amino-1-(4-hydroxycyclohexyl)-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163600712
5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 157183576
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;formaldehyde
CID 145332772
5-amino-1-(3-fluorophenyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-methyl-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;ethyl 5-amino-1-cyclopentyl-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxylate
CID 163687177

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 147719984) is 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(CCO)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is GWJMPFAZSLAQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-4-2-3-5-16(13)21(29)24-12-14-6-8-15(9-7-14)18-17(20(23)28)19(22)26(25-18)10-11-27/h2-9,27H,10-12,22H2,1H3,(H2,23,28)(H,24,29).
What are the key properties of 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 147719984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).