1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea

C14H14BrClN4O2 — CID 25444239

IUPAC1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)NNC(=O)c1cc(Br)c[nH]1)c1ccccc1Cl
InChIInChI=1S/C14H14BrClN4O2/c1-8(10-4-2-3-5-11(10)16)18-14(22)20-19-13(21)12-6-9(15)7-17-12/h2-8,17H,1H3,(H,19,21)(H2,18,20,22)/t8-/m0/s1
InChIKeyQALBOTZIUMRWGV-QMMMGPOBSA-N
MW385.65 g/mol
LogP3.14
Rot. Bonds3

About 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea

1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea (PubChem CID 25444239) has the molecular formula C14H14BrClN4O2 and a molecular weight of 385.65 g/mol. Its IUPAC name is 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea
PubChem CID25444239
Molecular FormulaC14H14BrClN4O2
Molecular Weight385.65 g/mol
Exact Mass384.00
IUPAC Name1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea
SMILESC[C@H](NC(=O)NNC(=O)c1cc(Br)c[nH]1)c1ccccc1Cl
InChIInChI=1S/C14H14BrClN4O2/c1-8(10-4-2-3-5-11(10)16)18-14(22)20-19-13(21)12-6-9(15)7-17-12/h2-8,17H,1H3,(H,19,21)(H2,18,20,22)/t8-/m0/s1
InChIKeyQALBOTZIUMRWGV-QMMMGPOBSA-N
XLogP3.14
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[1-(2-chlorophenyl)ethyl]urea
CID 17426044
4-chloro-N-[1-(2-chlorophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 134012860
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893
4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 31421529
1-[(1S)-1-(2-chlorophenyl)ethyl]-3-propan-2-ylurea
CID 29026170
N-[1-(2-chlorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 60786137
2-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluorobenzamide
CID 46684203
5-bromo-N-[1-(2-chlorophenyl)ethyl]-2-methylbenzamide
CID 65311511
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 93317785
4-amino-3-bromo-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81379045
4-bromo-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982528
N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 55406031

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea?
The IUPAC name of 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea (CID 25444239) is 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea?
The canonical SMILES for 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea is C[C@H](NC(=O)NNC(=O)c1cc(Br)c[nH]1)c1ccccc1Cl.
What is the InChIKey of 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea?
The InChIKey is QALBOTZIUMRWGV-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14BrClN4O2/c1-8(10-4-2-3-5-11(10)16)18-14(22)20-19-13(21)12-6-9(15)7-17-12/h2-8,17H,1H3,(H,19,21)(H2,18,20,22)/t8-/m0/s1.
What are the key properties of 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea?
1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea has a molecular weight of 385.65 g/mol, XLogP of 3.14, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea is sourced from PubChem (CID 25444239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).