methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate

C15H22N4O3 — CID 124858381

IUPACmethyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)Nc1cc(C)n(C)n1
InChIInChI=1S/C15H22N4O3/c1-8-6-11(18-19(8)2)16-15(21)17-13-10-5-4-9(7-10)12(13)14(20)22-3/h6,9-10,12-13H,4-5,7H2,1-3H3,(H2,16,17,18,21)/t9-,10-,12+,13+/m0/s1
InChIKeyNZDSKTWVFLEPHO-YRRQLQLVSA-N
MW306.37 g/mol
LogP1.44
Rot. Bonds3

About methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124858381) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124858381
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Namemethyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)Nc1cc(C)n(C)n1
InChIInChI=1S/C15H22N4O3/c1-8-6-11(18-19(8)2)16-15(21)17-13-10-5-4-9(7-10)12(13)14(20)22-3/h6,9-10,12-13H,4-5,7H2,1-3H3,(H2,16,17,18,21)/t9-,10-,12+,13+/m0/s1
InChIKeyNZDSKTWVFLEPHO-YRRQLQLVSA-N
XLogP1.44
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124714334
methyl (1S,2R,3S,4S)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 99846460
methyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylcarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 124866147
methyl (1S,2R,3R,4S)-3-[(1-methylpyrrole-2-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124790214
N-(1,5-dimethylpyrazol-3-yl)cyclopentanecarboxamide
CID 35761222
1-tert-butyl-3-(1,5-dimethylpyrazol-3-yl)urea
CID 108813276
1-(1,5-dimethylpyrazol-3-yl)-3-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 128968592
1-(1,5-dimethylpyrazol-3-yl)-3-(oxolan-2-ylmethyl)urea
CID 108813280
methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124739072
N-(1,5-dimethylpyrazol-3-yl)oxolane-2-carboxamide
CID 56725172
1-(1,5-dimethylpyrazol-3-yl)-3-[(5S)-4,5,6,7-tetrahydro-1H-indazol-5-yl]urea
CID 97327595
N-(1,5-dimethylpyrazol-3-yl)-3-methoxypropanamide
CID 35761217

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 124858381) is methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)Nc1cc(C)n(C)n1.
What is the InChIKey of methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NZDSKTWVFLEPHO-YRRQLQLVSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-8-6-11(18-19(8)2)16-15(21)17-13-10-5-4-9(7-10)12(13)14(20)22-3/h6,9-10,12-13H,4-5,7H2,1-3H3,(H2,16,17,18,21)/t9-,10-,12+,13+/m0/s1.
What are the key properties of methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4S)-3-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124858381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).