3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde

C7H9ClN2O — CID 15933835

IUPAC3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde
SMILESCC(C)c1[nH]nc(Cl)c1C=O
InChIInChI=1S/C7H9ClN2O/c1-4(2)6-5(3-11)7(8)10-9-6/h3-4H,1-2H3,(H,9,10)
InChIKeyYFYGAMMQAPPYOL-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.00
Rot. Bonds2

About 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde

3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde (PubChem CID 15933835) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde
PubChem CID15933835
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde
SMILESCC(C)c1[nH]nc(Cl)c1C=O
InChIInChI=1S/C7H9ClN2O/c1-4(2)6-5(3-11)7(8)10-9-6/h3-4H,1-2H3,(H,9,10)
InChIKeyYFYGAMMQAPPYOL-UHFFFAOYSA-N
XLogP2.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde (CID 15933835) is 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde is CC(C)c1[nH]nc(Cl)c1C=O.
What is the InChIKey of 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde?
The InChIKey is YFYGAMMQAPPYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-4(2)6-5(3-11)7(8)10-9-6/h3-4H,1-2H3,(H,9,10).
What are the key properties of 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde?
3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde has a molecular weight of 172.61 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 15933835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).