1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate

C32H49BrN6O10 — CID 160981018

IUPAC1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
SMILESCCCBr.COC(=O)c1ccn(CCOC2CCCCO2)n1.COC(=O)c1ccn[nH]1.COC(=O)c1ccnn1CCOC1CCCCO1
InChIInChI=1S/2C12H18N2O4.C5H6N2O2.C3H7Br/c1-16-12(15)10-5-6-14(13-10)7-9-18-11-4-2-3-8-17-11;1-16-12(15)10-5-6-13-14(10)7-9-18-11-4-2-3-8-17-11;1-9-5(8)4-2-3-6-7-4;1-2-3-4/h2*5-6,11H,2-4,7-9H2,1H3;2-3H,1H3,(H,6,7);2-3H2,1H3
InChIKeySZNBHRPFJHNGCS-UHFFFAOYSA-N
MW757.68 g/mol
LogP4.41
Rot. Bonds12

About 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate

1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate (PubChem CID 160981018) has the molecular formula C32H49BrN6O10 and a molecular weight of 757.68 g/mol. Its IUPAC name is 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
PubChem CID160981018
Molecular FormulaC32H49BrN6O10
Molecular Weight757.68 g/mol
Exact Mass756.27
IUPAC Name1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
SMILESCCCBr.COC(=O)c1ccn(CCOC2CCCCO2)n1.COC(=O)c1ccn[nH]1.COC(=O)c1ccnn1CCOC1CCCCO1
InChIInChI=1S/2C12H18N2O4.C5H6N2O2.C3H7Br/c1-16-12(15)10-5-6-14(13-10)7-9-18-11-4-2-3-8-17-11;1-16-12(15)10-5-6-13-14(10)7-9-18-11-4-2-3-8-17-11;1-9-5(8)4-2-3-6-7-4;1-2-3-4/h2*5-6,11H,2-4,7-9H2,1H3;2-3H,1H3,(H,6,7);2-3H2,1H3
InChIKeySZNBHRPFJHNGCS-UHFFFAOYSA-N
XLogP4.41
TPSA180.14 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.68
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747
methyl 1-propylpyrazole-3-carboxylate
CID 25247474
ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
CID 157403011
1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 59984584
methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643841
2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane
CID 163919735
oxan-2-yl-(2-propylpyrazol-3-yl)methanone
CID 114972338
methyl 2-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrazole-3-carboxylate
CID 166118015
2-[2-(oxan-2-yloxy)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 119037797
4-chloro-1-[2-[(2S)-oxan-2-yl]oxyethyl]pyrazole
CID 99799549

Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate?
The IUPAC name of 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate (CID 160981018) is 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate is CCCBr.COC(=O)c1ccn(CCOC2CCCCO2)n1.COC(=O)c1ccn[nH]1.COC(=O)c1ccnn1CCOC1CCCCO1.
What is the InChIKey of 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate?
The InChIKey is SZNBHRPFJHNGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O4.C5H6N2O2.C3H7Br/c1-16-12(15)10-5-6-14(13-10)7-9-18-11-4-2-3-8-17-11;1-16-12(15)10-5-6-13-14(10)7-9-18-11-4-2-3-8-17-11;1-9-5(8)4-2-3-6-7-4;1-2-3-4/h2*5-6,11H,2-4,7-9H2,1H3;2-3H,1H3,(H,6,7);2-3H2,1H3.
What are the key properties of 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate?
1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate has a molecular weight of 757.68 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 160981018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).