(1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H23N3O3 — CID 99773966

IUPAC(1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)c2)n1
InChIInChI=1S/C21H23N3O3/c1-12-8-13(2)24(23-12)11-14-4-3-5-17(9-14)22-20(25)18-15-6-7-16(10-15)19(18)21(26)27/h3-9,15-16,18-19H,10-11H2,1-2H3,(H,22,25)(H,26,27)/t15-,16-,18-,19-/m0/s1
InChIKeyDMPXYHJVSFSDMQ-CAMMJAKZSA-N
MW365.43 g/mol
LogP3.01
Rot. Bonds5

About (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 99773966) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID99773966
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)c2)n1
InChIInChI=1S/C21H23N3O3/c1-12-8-13(2)24(23-12)11-14-4-3-5-17(9-14)22-20(25)18-15-6-7-16(10-15)19(18)21(26)27/h3-9,15-16,18-19H,10-11H2,1-2H3,(H,22,25)(H,26,27)/t15-,16-,18-,19-/m0/s1
InChIKeyDMPXYHJVSFSDMQ-CAMMJAKZSA-N
XLogP3.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124864826
trans-(1S,2S)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 95617250
(1R,2R,3S,4R)-3-[(3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124681328
2-(3,4-difluorophenyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]cyclopropane-1-carboxamide
CID 86903481
(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124775003
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-ethylbutanediamide
CID 146087761
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 86902514
(1R,2S,3S,4S)-3-[(3-bromophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6589429
(1R,2R,3S,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100849843
(1R,2R,3R,4R)-3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124729516
(1S,2R,3S,4R)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50903457
(1R,2S,3S,4S)-3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11881903

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 99773966) is (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(C)n(Cc2cccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)c2)n1.
What is the InChIKey of (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DMPXYHJVSFSDMQ-CAMMJAKZSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-12-8-13(2)24(23-12)11-14-4-3-5-17(9-14)22-20(25)18-15-6-7-16(10-15)19(18)21(26)27/h3-9,15-16,18-19H,10-11H2,1-2H3,(H,22,25)(H,26,27)/t15-,16-,18-,19-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 99773966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).