5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole

C12H14BrIN4 — CID 166560053

IUPAC5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole
SMILESCc1nn(CC2CC2)c(Br)c1Cn1nccc1I
InChIInChI=1S/C12H14BrIN4/c1-8-10(7-17-11(14)4-5-15-17)12(13)18(16-8)6-9-2-3-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyYRNLHDRTEKYBTQ-UHFFFAOYSA-N
MW421.08 g/mol
LogP3.21
Rot. Bonds4

About 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole

5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole (PubChem CID 166560053) has the molecular formula C12H14BrIN4 and a molecular weight of 421.08 g/mol. Its IUPAC name is 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole.

Molecular Properties

Compound Name5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole
PubChem CID166560053
Molecular FormulaC12H14BrIN4
Molecular Weight421.08 g/mol
Exact Mass419.94
IUPAC Name5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole
SMILESCc1nn(CC2CC2)c(Br)c1Cn1nccc1I
InChIInChI=1S/C12H14BrIN4/c1-8-10(7-17-11(14)4-5-15-17)12(13)18(16-8)6-9-2-3-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyYRNLHDRTEKYBTQ-UHFFFAOYSA-N
XLogP3.21
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.08
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole?
The IUPAC name of 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole (CID 166560053) is 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole.
What is the SMILES notation for 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole?
The canonical SMILES for 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole is Cc1nn(CC2CC2)c(Br)c1Cn1nccc1I.
What is the InChIKey of 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole?
The InChIKey is YRNLHDRTEKYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN4/c1-8-10(7-17-11(14)4-5-15-17)12(13)18(16-8)6-9-2-3-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole?
5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole has a molecular weight of 421.08 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(cyclopropylmethyl)-4-[(5-iodopyrazol-1-yl)methyl]-3-methylpyrazole is sourced from PubChem (CID 166560053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).