(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C21H30N4O4 — CID 40619004

IUPAC(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(C(=O)NC2CCCC2)n1
InChIInChI=1S/C21H30N4O4/c1-2-25-11-15(18(24-25)20(27)22-14-5-3-4-6-14)23-19(26)16-12-7-9-13(10-8-12)17(16)21(28)29/h11-14,16-17H,2-10H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t12?,13?,16-,17-/m0/s1
InChIKeyILTWEKZMISJMBQ-SMELUJQZSA-N
MW402.50 g/mol
LogP2.65
Rot. Bonds6

About (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 40619004) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID40619004
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(C(=O)NC2CCCC2)n1
InChIInChI=1S/C21H30N4O4/c1-2-25-11-15(18(24-25)20(27)22-14-5-3-4-6-14)23-19(26)16-12-7-9-13(10-8-12)17(16)21(28)29/h11-14,16-17H,2-10H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t12?,13?,16-,17-/m0/s1
InChIKeyILTWEKZMISJMBQ-SMELUJQZSA-N
XLogP2.65
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619006
(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293473
(1S,2S,3S,4R)-3-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40619020
(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51423416
(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
(2S,3R)-3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619024
(1S,2S,3S,4R)-3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40610895
3-[[1-ethyl-3-(furan-2-ylmethylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17373864
3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17024247
(1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98273768
2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485722
4-(cyclohexanecarbonylamino)-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410874

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 40619004) is (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is CCn1cc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c(C(=O)NC2CCCC2)n1.
What is the InChIKey of (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ILTWEKZMISJMBQ-SMELUJQZSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-2-25-11-15(18(24-25)20(27)22-14-5-3-4-6-14)23-19(26)16-12-7-9-13(10-8-12)17(16)21(28)29/h11-14,16-17H,2-10H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t12?,13?,16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 402.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 40619004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).