hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate

C10H18N2O2 — CID 165355951

IUPAChexyl 4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCCCCCOC(=O)C1=NNCC1
InChIInChI=1S/C10H18N2O2/c1-2-3-4-5-8-14-10(13)9-6-7-11-12-9/h11H,2-8H2,1H3
InChIKeySJNJEHGFEAPTMZ-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.46
Rot. Bonds6

About hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate

hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 165355951) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namehexyl 4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID165355951
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namehexyl 4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCCCCCOC(=O)C1=NNCC1
InChIInChI=1S/C10H18N2O2/c1-2-3-4-5-8-14-10(13)9-6-7-11-12-9/h11H,2-8H2,1H3
InChIKeySJNJEHGFEAPTMZ-UHFFFAOYSA-N
XLogP1.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 142708630
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554664
heptyl octyl carbonate
CID 21498015
ditridecyl oxalate
CID 18377796
dioctyl carbonate
CID 174882674

Frequently Asked Questions

What is the IUPAC name of hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate (CID 165355951) is hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate is CCCCCCOC(=O)C1=NNCC1.
What is the InChIKey of hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is SJNJEHGFEAPTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-3-4-5-8-14-10(13)9-6-7-11-12-9/h11H,2-8H2,1H3.
What are the key properties of hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate?
hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 165355951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).