(1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

About (1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98274043) has the molecular formula C19H17ClFN3O3 and a molecular weight of 389.81 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID	98274043
Molecular Formula	C19H17ClFN3O3
Molecular Weight	389.81 g/mol
Exact Mass	389.09
IUPAC Name	(1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILES	O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)[C@H]2C=C[C@H]1C2
InChI	InChI=1S/C19H17ClFN3O3/c20-13-2-1-3-14(21)12(13)9-24-7-6-15(23-24)22-18(25)16-10-4-5-11(8-10)17(16)19(26)27/h1-7,10-11,16-17H,8-9H2,(H,26,27)(H,22,23,25)/t10-,11-,16-,17-/m0/s1
InChIKey	RBUQLBKNECEQDR-BHWMQLMCSA-N
XLogP	3.19
TPSA	84.22 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.81
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98274043) is (1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)[C@H]2C=C[C@H]1C2.

What is the InChIKey of (1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is RBUQLBKNECEQDR-BHWMQLMCSA-N. The full InChI is InChI=1S/C19H17ClFN3O3/c20-13-2-1-3-14(21)12(13)9-24-7-6-15(23-24)22-18(25)16-10-4-5-11(8-10)17(16)19(26)27/h1-7,10-11,16-17H,8-9H2,(H,26,27)(H,22,23,25)/t10-,11-,16-,17-/m0/s1.

What are the key properties of (1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1R,2S,3S,4R)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 389.81 g/mol, XLogP of 3.19, 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-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98274043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).