acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate

C23H33N7O6 — CID 157403011

IUPACacetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
SMILESCC#N.COC(=O)c1ccn(C(C)C)n1.COC(=O)c1ccn[nH]1.COC(=O)c1ccnn1C(C)C
InChIInChI=1S/2C8H12N2O2.C5H6N2O2.C2H3N/c1-6(2)10-5-4-7(9-10)8(11)12-3;1-6(2)10-7(4-5-9-10)8(11)12-3;1-9-5(8)4-2-3-6-7-4;1-2-3/h2*4-6H,1-3H3;2-3H,1H3,(H,6,7);1H3
InChIKeyBNJUWYBFOZHFAH-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.23
Rot. Bonds5

About acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate

acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate (PubChem CID 157403011) has the molecular formula C23H33N7O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameacetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
PubChem CID157403011
Molecular FormulaC23H33N7O6
Molecular Weight503.56 g/mol
Exact Mass503.25
IUPAC Nameacetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
SMILESCC#N.COC(=O)c1ccn(C(C)C)n1.COC(=O)c1ccn[nH]1.COC(=O)c1ccnn1C(C)C
InChIInChI=1S/2C8H12N2O2.C5H6N2O2.C2H3N/c1-6(2)10-5-4-7(9-10)8(11)12-3;1-6(2)10-7(4-5-9-10)8(11)12-3;1-9-5(8)4-2-3-6-7-4;1-2-3/h2*4-6H,1-3H3;2-3H,1H3,(H,6,7);1H3
InChIKeyBNJUWYBFOZHFAH-UHFFFAOYSA-N
XLogP3.23
TPSA167.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
CID 165036335
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
2-propan-2-ylpyrazole-3-carboxylate
CID 7276397
2-propan-2-yl-N-[1-(1H-pyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 146084407
1-(1-propan-2-ylpyrazol-3-yl)prop-2-yn-1-one
CID 145062859
ethyl 1-(1-cyanoethyl)pyrazole-3-carboxylate
CID 151969394
methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate
CID 25247464
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
ethyl 2-propylpyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;sulfur dioxide
CID 165077659
ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane
CID 144669788
methyl 5-[1-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]furan-2-carboxylate
CID 79085827
methyl 1-amino-3-methyl-4-(1-propan-2-ylpyrazol-3-yl)pyrrole-2-carboxylate
CID 169237423

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate?
The IUPAC name of acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate (CID 157403011) is acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate is CC#N.COC(=O)c1ccn(C(C)C)n1.COC(=O)c1ccn[nH]1.COC(=O)c1ccnn1C(C)C.
What is the InChIKey of acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate?
The InChIKey is BNJUWYBFOZHFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12N2O2.C5H6N2O2.C2H3N/c1-6(2)10-5-4-7(9-10)8(11)12-3;1-6(2)10-7(4-5-9-10)8(11)12-3;1-9-5(8)4-2-3-6-7-4;1-2-3/h2*4-6H,1-3H3;2-3H,1H3,(H,6,7);1H3.
What are the key properties of acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate?
acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 157403011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).