4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile

C22H24Br2N10O — CID 164951702

IUPAC4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile
SMILESCCn1cc(C(O)c2cn(C)nc2Br)c(C#N)n1.CCn1cc(Cc2cn(C)nc2Br)c(C#N)n1
InChIInChI=1S/C11H12BrN5O.C11H12BrN5/c1-3-17-6-7(9(4-13)14-17)10(18)8-5-16(2)15-11(8)12;1-3-17-7-8(10(5-13)14-17)4-9-6-16(2)15-11(9)12/h5-6,10,18H,3H2,1-2H3;6-7H,3-4H2,1-2H3
InChIKeyAPTCTVDCZXYOOH-UHFFFAOYSA-N
MW604.31 g/mol
LogP3.21
Rot. Bonds6

About 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile

4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile (PubChem CID 164951702) has the molecular formula C22H24Br2N10O and a molecular weight of 604.31 g/mol. Its IUPAC name is 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile
PubChem CID164951702
Molecular FormulaC22H24Br2N10O
Molecular Weight604.31 g/mol
Exact Mass602.05
IUPAC Name4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile
SMILESCCn1cc(C(O)c2cn(C)nc2Br)c(C#N)n1.CCn1cc(Cc2cn(C)nc2Br)c(C#N)n1
InChIInChI=1S/C11H12BrN5O.C11H12BrN5/c1-3-17-6-7(9(4-13)14-17)10(18)8-5-16(2)15-11(8)12;1-3-17-7-8(10(5-13)14-17)4-9-6-16(2)15-11(9)12/h5-6,10,18H,3H2,1-2H3;6-7H,3-4H2,1-2H3
InChIKeyAPTCTVDCZXYOOH-UHFFFAOYSA-N
XLogP3.21
TPSA139.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile with MolForge

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Related Compounds

1-Ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165035595
4-[(3-Bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile
CID 164718810
(3-Bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-propan-2-ylpyrazol-4-yl)methanol
CID 164719345
(3-Bromo-1-methylpyrazol-4-yl)-(1-ethyl-3-methylpyrazol-4-yl)methanol
CID 164719416
(3-Bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol
CID 164719582
3-Bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile
CID 164949392
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
3-Bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol
CID 164976231
(3-Bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol
CID 164981666
(1-Ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole
CID 165006485
3-Bromo-4-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
CID 165030883
5-Bromo-1-(cyclopropylmethyl)-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165080203

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile?
The IUPAC name of 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile (CID 164951702) is 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile?
The canonical SMILES for 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile is CCn1cc(C(O)c2cn(C)nc2Br)c(C#N)n1.CCn1cc(Cc2cn(C)nc2Br)c(C#N)n1.
What is the InChIKey of 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile?
The InChIKey is APTCTVDCZXYOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O.C11H12BrN5/c1-3-17-6-7(9(4-13)14-17)10(18)8-5-16(2)15-11(8)12;1-3-17-7-8(10(5-13)14-17)4-9-6-16(2)15-11(9)12/h5-6,10,18H,3H2,1-2H3;6-7H,3-4H2,1-2H3.
What are the key properties of 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile?
4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile has a molecular weight of 604.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;4-[(3-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile is sourced from PubChem (CID 164951702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).