1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea

C13H17BrN4O2S — CID 55836626

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea
SMILESCOCCn1cc(NC(=O)N(C)Cc2cc(Br)cs2)cn1
InChIInChI=1S/C13H17BrN4O2S/c1-17(8-12-5-10(14)9-21-12)13(19)16-11-6-15-18(7-11)3-4-20-2/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyBHNATAAJXURIIF-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.02
Rot. Bonds6

About 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea

1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea (PubChem CID 55836626) has the molecular formula C13H17BrN4O2S and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea
PubChem CID55836626
Molecular FormulaC13H17BrN4O2S
Molecular Weight373.28 g/mol
Exact Mass372.03
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea
SMILESCOCCn1cc(NC(=O)N(C)Cc2cc(Br)cs2)cn1
InChIInChI=1S/C13H17BrN4O2S/c1-17(8-12-5-10(14)9-21-12)13(19)16-11-6-15-18(7-11)3-4-20-2/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyBHNATAAJXURIIF-UHFFFAOYSA-N
XLogP3.02
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(3-nitrophenyl)methyl]urea
CID 47050574
1-cycloheptyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea
CID 51085685
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-1-[(1R)-1-(1-methylcyclopropyl)ethyl]urea
CID 95974976
2-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 54878147
N-[1-(2-methoxyethyl)pyrazol-4-yl]-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80617567
2-(aminomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 66377447
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031894
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1S)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031893
N-[1-(2-methoxyethyl)pyrazol-4-yl]but-2-enamide
CID 78968035
1-ethyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 115590262
(2R)-2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]propanamide;hydrochloride
CID 119292252
2,6-dihydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 103749044

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea (CID 55836626) is 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea is COCCn1cc(NC(=O)N(C)Cc2cc(Br)cs2)cn1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea?
The InChIKey is BHNATAAJXURIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S/c1-17(8-12-5-10(14)9-21-12)13(19)16-11-6-15-18(7-11)3-4-20-2/h5-7,9H,3-4,8H2,1-2H3,(H,16,19).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea?
1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea has a molecular weight of 373.28 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methylurea is sourced from PubChem (CID 55836626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).