3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

C10H15ClN2O — CID 121214424

IUPAC3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCC(C)n1nc2c(c1CCl)COCC2
InChIInChI=1S/C10H15ClN2O/c1-7(2)13-10(5-11)8-6-14-4-3-9(8)12-13/h7H,3-6H2,1-2H3
InChIKeyQXXTWTAWWWEIRE-UHFFFAOYSA-N
MW214.70 g/mol
LogP2.28
Rot. Bonds2

About 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole

3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (PubChem CID 121214424) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
PubChem CID121214424
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
SMILESCC(C)n1nc2c(c1CCl)COCC2
InChIInChI=1S/C10H15ClN2O/c1-7(2)13-10(5-11)8-6-14-4-3-9(8)12-13/h7H,3-6H2,1-2H3
InChIKeyQXXTWTAWWWEIRE-UHFFFAOYSA-N
XLogP2.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)acetic acid
CID 121214446
(2-propan-2-yl-4,6-dihydrofuro[3,4-c]pyrazol-3-yl)methanamine
CID 112711083
(1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methanamine
CID 105449261
1-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-amine
CID 105439556
2-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-sulfonyl chloride
CID 131513935
(2-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanamine
CID 112711119
3-methyl-2,6-di(propan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
CID 158533758
N-[(2-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-amine
CID 146104643
1-propan-2-yl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carbaldehyde
CID 112711170
(5-methyl-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methanamine
CID 112711117
2-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboximidamide
CID 121214432
N-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-amine
CID 83862790

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The IUPAC name of 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole (CID 121214424) is 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The canonical SMILES for 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is CC(C)n1nc2c(c1CCl)COCC2.
What is the InChIKey of 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
The InChIKey is QXXTWTAWWWEIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-7(2)13-10(5-11)8-6-14-4-3-9(8)12-13/h7H,3-6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole?
3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole has a molecular weight of 214.70 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-propan-2-yl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole is sourced from PubChem (CID 121214424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).