ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

C14H22N2O2 — CID 852806

IUPACethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1[C@@H](C)CC[C@H]2C(C)C
InChIInChI=1S/C14H22N2O2/c1-5-18-14(17)13-11-9(4)6-7-10(8(2)3)12(11)15-16-13/h8-10H,5-7H2,1-4H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyGWDSSSWIPPZIMM-UWVGGRQHSA-N
MW250.34 g/mol
LogP3.22
Rot. Bonds3

About ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate (PubChem CID 852806) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
PubChem CID852806
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1[C@@H](C)CC[C@H]2C(C)C
InChIInChI=1S/C14H22N2O2/c1-5-18-14(17)13-11-9(4)6-7-10(8(2)3)12(11)15-16-13/h8-10H,5-7H2,1-4H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyGWDSSSWIPPZIMM-UWVGGRQHSA-N
XLogP3.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4R,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 6950091
ethyl (6S)-6-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylate
CID 26599216
ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
CID 166528664
ethyl 3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 69059429
ethyl (7S)-7-amino-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-b]pyridine-3-carboxylate
CID 172908157
ethyl (2S,4R)-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 70966341
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid
CID 53468888
ethyl (6R)-6-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
CID 163409902
ethyl (2S,4R,5S)-5-(methoxymethoxy)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 145080862
ethyl 11-oxa-3,4-diazatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylate
CID 156721823
ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate
CID 167119327

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate?
The IUPAC name of ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate (CID 852806) is ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1[C@@H](C)CC[C@H]2C(C)C.
What is the InChIKey of ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate?
The InChIKey is GWDSSSWIPPZIMM-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-18-14(17)13-11-9(4)6-7-10(8(2)3)12(11)15-16-13/h8-10H,5-7H2,1-4H3,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate?
ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 852806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).