5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde

C28H33Br2I3N6O2 — CID 165086666

IUPAC5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
SMILESCC1=CC(CC2CC2)C(Br)=C1C(O)c1cn(C)nc1I.Cc1nn(CC2CC2)c(Br)c1I.Cn1cc(C=O)c(I)n1
InChIInChI=1S/C15H18BrIN2O.C8H10BrIN2.C5H5IN2O/c1-8-5-10(6-9-3-4-9)13(16)12(8)14(20)11-7-19(2)18-15(11)17;1-5-7(10)8(9)12(11-5)4-6-2-3-6;1-8-2-4(3-9)5(6)7-8/h5,7,9-10,14,20H,3-4,6H2,1-2H3;6H,2-4H2,1H3;2-3H,1H3
InChIKeyWABPGEJGRHIQSY-UHFFFAOYSA-N
MW1026.13 g/mol
LogP7.89
Rot. Bonds7

About 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde

5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde (PubChem CID 165086666) has the molecular formula C28H33Br2I3N6O2 and a molecular weight of 1026.13 g/mol. Its IUPAC name is 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
PubChem CID165086666
Molecular FormulaC28H33Br2I3N6O2
Molecular Weight1026.13 g/mol
Exact Mass1023.82
IUPAC Name5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
SMILESCC1=CC(CC2CC2)C(Br)=C1C(O)c1cn(C)nc1I.Cc1nn(CC2CC2)c(Br)c1I.Cn1cc(C=O)c(I)n1
InChIInChI=1S/C15H18BrIN2O.C8H10BrIN2.C5H5IN2O/c1-8-5-10(6-9-3-4-9)13(16)12(8)14(20)11-7-19(2)18-15(11)17;1-5-7(10)8(9)12(11-5)4-6-2-3-6;1-8-2-4(3-9)5(6)7-8/h5,7,9-10,14,20H,3-4,6H2,1-2H3;6H,2-4H2,1H3;2-3H,1H3
InChIKeyWABPGEJGRHIQSY-UHFFFAOYSA-N
XLogP7.89
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.13
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde 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-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol;1-ethyl-3-methylpyrazole-4-carbaldehyde
CID 164969656
1-(Cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
CID 165019965
3-bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(2-ethyl-5-propan-2-yl-2H-pyrrol-4-yl)methanol;1-ethyl-3-propan-2-ylpyrazole-4-carbaldehyde
CID 165042570

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde (CID 165086666) is 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde is CC1=CC(CC2CC2)C(Br)=C1C(O)c1cn(C)nc1I.Cc1nn(CC2CC2)c(Br)c1I.Cn1cc(C=O)c(I)n1.
What is the InChIKey of 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?
The InChIKey is WABPGEJGRHIQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrIN2O.C8H10BrIN2.C5H5IN2O/c1-8-5-10(6-9-3-4-9)13(16)12(8)14(20)11-7-19(2)18-15(11)17;1-5-7(10)8(9)12(11-5)4-6-2-3-6;1-8-2-4(3-9)5(6)7-8/h5,7,9-10,14,20H,3-4,6H2,1-2H3;6H,2-4H2,1H3;2-3H,1H3.
What are the key properties of 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde?
5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde has a molecular weight of 1026.13 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[2-bromo-3-(cyclopropylmethyl)-5-methylcyclopenta-1,4-dien-1-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165086666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).