(1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C23H32N4O4 — CID 27526470

IUPAC(1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2C3=C(C)C)c(C(=O)NC2CCCC2)n1
InChIInChI=1S/C23H32N4O4/c1-4-27-11-16(20(26-27)22(29)24-13-7-5-6-8-13)25-21(28)18-14-9-10-15(17(14)12(2)3)19(18)23(30)31/h11,13-15,18-19H,4-10H2,1-3H3,(H,24,29)(H,25,28)(H,30,31)/t14-,15+,18-,19-/m0/s1
InChIKeyGWOLHPRCLHZMIN-QXGSTGNESA-N
MW428.53 g/mol
LogP3.21
Rot. Bonds6

About (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 27526470) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID27526470
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name(1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2C3=C(C)C)c(C(=O)NC2CCCC2)n1
InChIInChI=1S/C23H32N4O4/c1-4-27-11-16(20(26-27)22(29)24-13-7-5-6-8-13)25-21(28)18-14-9-10-15(17(14)12(2)3)19(18)23(30)31/h11,13-15,18-19H,4-10H2,1-3H3,(H,24,29)(H,25,28)(H,30,31)/t14-,15+,18-,19-/m0/s1
InChIKeyGWOLHPRCLHZMIN-QXGSTGNESA-N
XLogP3.21
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 27526470) is (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3CC[C@H]2C3=C(C)C)c(C(=O)NC2CCCC2)n1.
What is the InChIKey of (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GWOLHPRCLHZMIN-QXGSTGNESA-N. The full InChI is InChI=1S/C23H32N4O4/c1-4-27-11-16(20(26-27)22(29)24-13-7-5-6-8-13)25-21(28)18-14-9-10-15(17(14)12(2)3)19(18)23(30)31/h11,13-15,18-19H,4-10H2,1-3H3,(H,24,29)(H,25,28)(H,30,31)/t14-,15+,18-,19-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 27526470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).