1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole

C12H16Cl2N4O — CID 125492172

IUPAC1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole
SMILESClCCn1cc(COCc2cnn(CCCl)c2)cn1
InChIInChI=1S/C12H16Cl2N4O/c13-1-3-17-7-11(5-15-17)9-19-10-12-6-16-18(8-12)4-2-14/h5-8H,1-4,9-10H2
InChIKeyBFDPCIBCRTWJDX-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.27
Rot. Bonds8

About 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole

1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole (PubChem CID 125492172) has the molecular formula C12H16Cl2N4O and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole
PubChem CID125492172
Molecular FormulaC12H16Cl2N4O
Molecular Weight303.19 g/mol
Exact Mass302.07
IUPAC Name1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole
SMILESClCCn1cc(COCc2cnn(CCCl)c2)cn1
InChIInChI=1S/C12H16Cl2N4O/c13-1-3-17-7-11(5-15-17)9-19-10-12-6-16-18(8-12)4-2-14/h5-8H,1-4,9-10H2
InChIKeyBFDPCIBCRTWJDX-UHFFFAOYSA-N
XLogP2.27
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-chloroethyl)pyrazol-4-yl]methanol
CID 4711793
4-(chloromethyl)-1-(2-ethoxyethyl)pyrazole
CID 62729841
1-(2-bromoethyl)-4-(methoxymethyl)pyrazole
CID 125478220
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrazole
CID 104567003
4-(chloromethyl)-1-(2-fluoroethyl)pyrazole;hydrochloride
CID 126964998
1-(2-chloroethyl)pyrazole-4-carboxamide
CID 130161502
(1-propylpyrazol-4-yl)methyl methanesulfonate
CID 103572272
1-[2-(2-chloroethoxy)ethyl]-4-methylpyrazole
CID 63664389
[1-(2-ethoxyethyl)pyrazol-4-yl]methanol
CID 62731815
1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
CID 63388085
[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol
CID 155403637
(1-but-3-ynylpyrazol-4-yl)methanamine
CID 63644007

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole?
The IUPAC name of 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole (CID 125492172) is 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole.
What is the SMILES notation for 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole?
The canonical SMILES for 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole is ClCCn1cc(COCc2cnn(CCCl)c2)cn1.
What is the InChIKey of 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole?
The InChIKey is BFDPCIBCRTWJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4O/c13-1-3-17-7-11(5-15-17)9-19-10-12-6-16-18(8-12)4-2-14/h5-8H,1-4,9-10H2.
What are the key properties of 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole?
1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole has a molecular weight of 303.19 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methoxymethyl]pyrazole is sourced from PubChem (CID 125492172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).