(4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone

C20H19BrN2O2 — CID 1002710

IUPAC(4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone
SMILESCCCc1ccc(OCc2ccc(C(=O)n3cc(Br)cn3)cc2)cc1
InChIInChI=1S/C20H19BrN2O2/c1-2-3-15-6-10-19(11-7-15)25-14-16-4-8-17(9-5-16)20(24)23-13-18(21)12-22-23/h4-13H,2-3,14H2,1H3
InChIKeyTVVBBXIWTHTBNA-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.87
Rot. Bonds6

About (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone

(4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone (PubChem CID 1002710) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name(4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone
PubChem CID1002710
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name(4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone
SMILESCCCc1ccc(OCc2ccc(C(=O)n3cc(Br)cn3)cc2)cc1
InChIInChI=1S/C20H19BrN2O2/c1-2-3-15-6-10-19(11-7-15)25-14-16-4-8-17(9-5-16)20(24)23-13-18(21)12-22-23/h4-13H,2-3,14H2,1H3
InChIKeyTVVBBXIWTHTBNA-UHFFFAOYSA-N
XLogP4.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-propylphenoxy)methyl]benzoate
CID 2336592
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454562
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
(4-propylphenyl) 4-bromobenzoate
CID 19184745
methyl 4-[[5-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]furan-2-yl]methoxy]benzoate
CID 19282861
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
CID 19460406
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-1-methylpyrazole-4-carbohydrazide
CID 9277379
[4-(4-bromopyrazol-1-yl)phenyl]-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46438437
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[(4-propoxyphenoxy)methyl]benzamide
CID 24605968

Frequently Asked Questions

What is the IUPAC name of (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone?
The IUPAC name of (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone (CID 1002710) is (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone.
What is the SMILES notation for (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone?
The canonical SMILES for (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone is CCCc1ccc(OCc2ccc(C(=O)n3cc(Br)cn3)cc2)cc1.
What is the InChIKey of (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone?
The InChIKey is TVVBBXIWTHTBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-2-3-15-6-10-19(11-7-15)25-14-16-4-8-17(9-5-16)20(24)23-13-18(21)12-22-23/h4-13H,2-3,14H2,1H3.
What are the key properties of (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone?
(4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone has a molecular weight of 399.29 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 1002710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).