propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C17H16BrN5O4S — CID 19462107

IUPACpropan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)c2nn3cccnc3c2Br)c1C(=O)OC(C)C
InChIInChI=1S/C17H16BrN5O4S/c1-7(2)27-17(26)9-8(3)12(13(19)24)28-16(9)21-15(25)11-10(18)14-20-5-4-6-23(14)22-11/h4-7H,1-3H3,(H2,19,24)(H,21,25)
InChIKeyVFTYRGNGKVGJDS-UHFFFAOYSA-N
MW466.32 g/mol
LogP2.78
Rot. Bonds5

About propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19462107) has the molecular formula C17H16BrN5O4S and a molecular weight of 466.32 g/mol. Its IUPAC name is propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19462107
Molecular FormulaC17H16BrN5O4S
Molecular Weight466.32 g/mol
Exact Mass465.01
IUPAC Namepropan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)c2nn3cccnc3c2Br)c1C(=O)OC(C)C
InChIInChI=1S/C17H16BrN5O4S/c1-7(2)27-17(26)9-8(3)12(13(19)24)28-16(9)21-15(25)11-10(18)14-20-5-4-6-23(14)22-11/h4-7H,1-3H3,(H2,19,24)(H,21,25)
InChIKeyVFTYRGNGKVGJDS-UHFFFAOYSA-N
XLogP2.78
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 5-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19462076
propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19268200
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
propan-2-yl 5-carbamoyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19474812
propan-2-yl 5-carbamoyl-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19474529
propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19533365
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19264515
propan-2-yl 5-carbamoyl-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225232
propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17372687
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732
propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19274411
3-bromo-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 146145687

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19462107) is propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)c2nn3cccnc3c2Br)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is VFTYRGNGKVGJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O4S/c1-7(2)27-17(26)9-8(3)12(13(19)24)28-16(9)21-15(25)11-10(18)14-20-5-4-6-23(14)22-11/h4-7H,1-3H3,(H2,19,24)(H,21,25).
What are the key properties of propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 466.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19462107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).