5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine

C20H19Br2Cl2IN8O2 — CID 165029514

IUPAC5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine
SMILESCCn1ncc(C(O)c2cncnc2Cl)c1Br.CCn1ncc(C=O)c1Br.Clc1ncncc1I
InChIInChI=1S/C10H10BrClN4O.C6H7BrN2O.C4H2ClIN2/c1-2-16-9(11)6(4-15-16)8(17)7-3-13-5-14-10(7)12;1-2-9-6(7)5(4-10)3-8-9;5-4-3(6)1-7-2-8-4/h3-5,8,17H,2H2,1H3;3-4H,2H2,1H3;1-2H
InChIKeyMKQBAWLEDRXDNI-UHFFFAOYSA-N
MW761.04 g/mol
LogP5.40
Rot. Bonds5

About 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine

5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine (PubChem CID 165029514) has the molecular formula C20H19Br2Cl2IN8O2 and a molecular weight of 761.04 g/mol. Its IUPAC name is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine.

Molecular Properties

Compound Name5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine
PubChem CID165029514
Molecular FormulaC20H19Br2Cl2IN8O2
Molecular Weight761.04 g/mol
Exact Mass757.84
IUPAC Name5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine
SMILESCCn1ncc(C(O)c2cncnc2Cl)c1Br.CCn1ncc(C=O)c1Br.Clc1ncncc1I
InChIInChI=1S/C10H10BrClN4O.C6H7BrN2O.C4H2ClIN2/c1-2-16-9(11)6(4-15-16)8(17)7-3-13-5-14-10(7)12;1-2-9-6(7)5(4-10)3-8-9;5-4-3(6)1-7-2-8-4/h3-5,8,17H,2H2,1H3;3-4H,2H2,1H3;1-2H
InChIKeyMKQBAWLEDRXDNI-UHFFFAOYSA-N
XLogP5.40
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.04
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-1-ethylpyrazol-4-yl)-(3-bromo-2-pyridinyl)methanol
CID 166560132
2-bromo-3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyridine;(5-bromo-1-ethylpyrazol-4-yl)-(2-bromo-3-pyridinyl)methanol
CID 164949438
4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane
CID 167543422
3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid
CID 84806940
(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-4-ylmethanol
CID 114635769
[2-(4-chloropyrimidin-5-yl)-2-methylsulfanylethyl] formate
CID 174485925
5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde
CID 84717472
(4-chloro-1-propylpyrazol-5-yl)-pyrimidin-4-ylmethanol
CID 114635773
(5-bromo-2-pyridinyl)-(4-chloro-1-ethylpyrazol-5-yl)methanol
CID 114638191
4-bromo-1-ethylpyrazole-5-carbaldehyde
CID 7019417
(4-chloro-1-ethylpyrazol-5-yl)-(3,5-dibromophenyl)methanol
CID 107978678
3-(4-chloropyrimidin-5-yl)-2,3-dihydroxypropanamide
CID 171867605

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine?
The IUPAC name of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine (CID 165029514) is 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine.
What is the SMILES notation for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine?
The canonical SMILES for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine is CCn1ncc(C(O)c2cncnc2Cl)c1Br.CCn1ncc(C=O)c1Br.Clc1ncncc1I.
What is the InChIKey of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine?
The InChIKey is MKQBAWLEDRXDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN4O.C6H7BrN2O.C4H2ClIN2/c1-2-16-9(11)6(4-15-16)8(17)7-3-13-5-14-10(7)12;1-2-9-6(7)5(4-10)3-8-9;5-4-3(6)1-7-2-8-4/h3-5,8,17H,2H2,1H3;3-4H,2H2,1H3;1-2H.
What are the key properties of 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine?
5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine has a molecular weight of 761.04 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine is sourced from PubChem (CID 165029514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).