2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol

C12H21ClN2O2 — CID 79449846

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCc1nn(C)c(CC(CO)(CO)C(C)C)c1Cl
InChIInChI=1S/C12H21ClN2O2/c1-8(2)12(6-16,7-17)5-10-11(13)9(3)14-15(10)4/h8,16-17H,5-7H2,1-4H3
InChIKeyTYWINQDSCIBNAF-UHFFFAOYSA-N
MW260.76 g/mol
LogP1.55
Rot. Bonds5

About 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol (PubChem CID 79449846) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
PubChem CID79449846
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCc1nn(C)c(CC(CO)(CO)C(C)C)c1Cl
InChIInChI=1S/C12H21ClN2O2/c1-8(2)12(6-16,7-17)5-10-11(13)9(3)14-15(10)4/h8,16-17H,5-7H2,1-4H3
InChIKeyTYWINQDSCIBNAF-UHFFFAOYSA-N
XLogP1.55
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79450201
4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-dimethylpyrazole
CID 66060387
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 66039637
4-chloro-5-[2-(chloromethyl)-2-ethylbutyl]-1,3-dimethylpyrazole
CID 66034043
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83159945
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
CID 103312548
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]butan-1-ol
CID 66057532
3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylpentan-1-ol
CID 106175751
2-[[(4-chloro-1,3-dimethylpyrazol-5-yl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256469
(2S)-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]propanoic acid
CID 104876117
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-fluoropentan-1-amine
CID 112567911
4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 79446784

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol (CID 79449846) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol is Cc1nn(C)c(CC(CO)(CO)C(C)C)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
The InChIKey is TYWINQDSCIBNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O2/c1-8(2)12(6-16,7-17)5-10-11(13)9(3)14-15(10)4/h8,16-17H,5-7H2,1-4H3.
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol has a molecular weight of 260.76 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79449846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).