4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole

C13H14BrClN2 — CID 63276589

IUPAC4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole
SMILESClc1ccccc1Cn1cc(CCCBr)cn1
InChIInChI=1S/C13H14BrClN2/c14-7-3-4-11-8-16-17(9-11)10-12-5-1-2-6-13(12)15/h1-2,5-6,8-9H,3-4,7,10H2
InChIKeyXNMVNXKFTDASLV-UHFFFAOYSA-N
MW313.63 g/mol
LogP3.91
Rot. Bonds5

About 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole

4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole (PubChem CID 63276589) has the molecular formula C13H14BrClN2 and a molecular weight of 313.63 g/mol. Its IUPAC name is 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole
PubChem CID63276589
Molecular FormulaC13H14BrClN2
Molecular Weight313.63 g/mol
Exact Mass312.00
IUPAC Name4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole
SMILESClc1ccccc1Cn1cc(CCCBr)cn1
InChIInChI=1S/C13H14BrClN2/c14-7-3-4-11-8-16-17(9-11)10-12-5-1-2-6-13(12)15/h1-2,5-6,8-9H,3-4,7,10H2
InChIKeyXNMVNXKFTDASLV-UHFFFAOYSA-N
XLogP3.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 63276635
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731349
3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propan-1-ol
CID 63272329
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
3-[[1-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]piperidin-4-yl]methyl]pyridine
CID 75451916
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524916
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 19397814

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole?
The IUPAC name of 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole (CID 63276589) is 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole.
What is the SMILES notation for 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole?
The canonical SMILES for 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole is Clc1ccccc1Cn1cc(CCCBr)cn1.
What is the InChIKey of 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole?
The InChIKey is XNMVNXKFTDASLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2/c14-7-3-4-11-8-16-17(9-11)10-12-5-1-2-6-13(12)15/h1-2,5-6,8-9H,3-4,7,10H2.
What are the key properties of 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole?
4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole has a molecular weight of 313.63 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-1-[(2-chlorophenyl)methyl]pyrazole is sourced from PubChem (CID 63276589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).