1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea

C18H25BrN4O2 — CID 97248292

IUPAC1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea
SMILESCc1nn(C)c(NC(=O)NC[C@H](C)C[C@H](C)O)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H25BrN4O2/c1-11(9-12(2)24)10-20-18(25)21-17-16(13(3)22-23(17)4)14-5-7-15(19)8-6-14/h5-8,11-12,24H,9-10H2,1-4H3,(H2,20,21,25)/t11-,12+/m1/s1
InChIKeyLZABNGRTXNBGFL-NEPJUHHUSA-N
MW409.33 g/mol
LogP3.69
Rot. Bonds6

About 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea

1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea (PubChem CID 97248292) has the molecular formula C18H25BrN4O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea
PubChem CID97248292
Molecular FormulaC18H25BrN4O2
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC Name1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea
SMILESCc1nn(C)c(NC(=O)NC[C@H](C)C[C@H](C)O)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H25BrN4O2/c1-11(9-12(2)24)10-20-18(25)21-17-16(13(3)22-23(17)4)14-5-7-15(19)8-6-14/h5-8,11-12,24H,9-10H2,1-4H3,(H2,20,21,25)/t11-,12+/m1/s1
InChIKeyLZABNGRTXNBGFL-NEPJUHHUSA-N
XLogP3.69
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea?
The IUPAC name of 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea (CID 97248292) is 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea?
The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea is Cc1nn(C)c(NC(=O)NC[C@H](C)C[C@H](C)O)c1-c1ccc(Br)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea?
The InChIKey is LZABNGRTXNBGFL-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H25BrN4O2/c1-11(9-12(2)24)10-20-18(25)21-17-16(13(3)22-23(17)4)14-5-7-15(19)8-6-14/h5-8,11-12,24H,9-10H2,1-4H3,(H2,20,21,25)/t11-,12+/m1/s1.
What are the key properties of 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea?
1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea has a molecular weight of 409.33 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea is sourced from PubChem (CID 97248292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).