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

C20H28N4O4 — CID 98293473

IUPAC(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(C(=O)NC2CCCC2)n1
InChIInChI=1S/C20H28N4O4/c1-2-24-10-14(17(23-24)19(26)21-13-5-3-4-6-13)22-18(25)15-11-7-8-12(9-11)16(15)20(27)28/h10-13,15-16H,2-9H2,1H3,(H,21,26)(H,22,25)(H,27,28)/t11-,12-,15+,16-/m0/s1
InChIKeyVCACUGBCYOHULV-RKLWJJNISA-N
MW388.47 g/mol
LogP2.26
Rot. Bonds6

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

(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98293473) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98293473
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(C(=O)NC2CCCC2)n1
InChIInChI=1S/C20H28N4O4/c1-2-24-10-14(17(23-24)19(26)21-13-5-3-4-6-13)22-18(25)15-11-7-8-12(9-11)16(15)20(27)28/h10-13,15-16H,2-9H2,1H3,(H,21,26)(H,22,25)(H,27,28)/t11-,12-,15+,16-/m0/s1
InChIKeyVCACUGBCYOHULV-RKLWJJNISA-N
XLogP2.26
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98293473) is (1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(C(=O)NC2CCCC2)n1.
What is the InChIKey of (1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VCACUGBCYOHULV-RKLWJJNISA-N. The full InChI is InChI=1S/C20H28N4O4/c1-2-24-10-14(17(23-24)19(26)21-13-5-3-4-6-13)22-18(25)15-11-7-8-12(9-11)16(15)20(27)28/h10-13,15-16H,2-9H2,1H3,(H,21,26)(H,22,25)(H,27,28)/t11-,12-,15+,16-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98293473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).