2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide

C21H22BrN5O2 — CID 47093090

IUPAC2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
SMILESCc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)C(C)(C)n1cc(Br)cn1
InChIInChI=1S/C21H22BrN5O2/c1-14-9-10-17(25-20(29)24-16-7-5-4-6-8-16)11-18(14)26-19(28)21(2,3)27-13-15(22)12-23-27/h4-13H,1-3H3,(H,26,28)(H2,24,25,29)
InChIKeyFULYGSUMKUTMJH-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.97
Rot. Bonds5

About 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide

2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide (PubChem CID 47093090) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
PubChem CID47093090
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC Name2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
SMILESCc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)C(C)(C)n1cc(Br)cn1
InChIInChI=1S/C21H22BrN5O2/c1-14-9-10-17(25-20(29)24-16-7-5-4-6-8-16)11-18(14)26-19(28)21(2,3)27-13-15(22)12-23-27/h4-13H,1-3H3,(H,26,28)(H2,24,25,29)
InChIKeyFULYGSUMKUTMJH-UHFFFAOYSA-N
XLogP4.97
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromopyrazol-1-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19346460
N-(3-acetamido-4-methylphenyl)-4-(phenylcarbamoylamino)benzamide
CID 55847462
2-(cyclopropylmethylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119725688
methyl 2-[[4-[[2-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402436
2-methyl-3-(methylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide
CID 119725693
1-(4-bromophenyl)-3-(2,5-dimethylphenyl)urea
CID 108869298
5-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55700571
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
2-methyl-3-(methylamino)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 119725692
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
N-[5-[(2-hydroxy-2-phenylacetyl)amino]-2-methylphenyl]-2,2-dimethylpropanamide
CID 111538465
methyl 2-[3-[2-methyl-5-(phenylcarbamoylamino)anilino]-3-oxopropyl]sulfanylacetate
CID 56568185

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide (CID 47093090) is 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide is Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)C(C)(C)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide?
The InChIKey is FULYGSUMKUTMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c1-14-9-10-17(25-20(29)24-16-7-5-4-6-8-16)11-18(14)26-19(28)21(2,3)27-13-15(22)12-23-27/h4-13H,1-3H3,(H,26,28)(H2,24,25,29).
What are the key properties of 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide?
2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide has a molecular weight of 456.34 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-2-methyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]propanamide is sourced from PubChem (CID 47093090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).