N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide

C21H29ClN4O2 — CID 67020990

IUPACN-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3C[C@H](C1)C(NC(=O)c1cnn(C4CCCC4)c1Cl)[C@@H](C3)C2
InChIInChI=1S/C21H29ClN4O2/c1-12(27)25-21-8-13-6-14(9-21)18(15(7-13)10-21)24-20(28)17-11-23-26(19(17)22)16-4-2-3-5-16/h11,13-16,18H,2-10H2,1H3,(H,24,28)(H,25,27)/t13?,14-,15+,18?,21?
InChIKeyYHFUGDRVQGIFRX-DJASPMHUSA-N
MW404.94 g/mol
LogP3.46
Rot. Bonds4

About N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide

N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide (PubChem CID 67020990) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide
PubChem CID67020990
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC NameN-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3C[C@H](C1)C(NC(=O)c1cnn(C4CCCC4)c1Cl)[C@@H](C3)C2
InChIInChI=1S/C21H29ClN4O2/c1-12(27)25-21-8-13-6-14(9-21)18(15(7-13)10-21)24-20(28)17-11-23-26(19(17)22)16-4-2-3-5-16/h11,13-16,18H,2-10H2,1H3,(H,24,28)(H,25,27)/t13?,14-,15+,18?,21?
InChIKeyYHFUGDRVQGIFRX-DJASPMHUSA-N
XLogP3.46
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide (CID 67020990) is N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide is CC(=O)NC12CC3C[C@H](C1)C(NC(=O)c1cnn(C4CCCC4)c1Cl)[C@@H](C3)C2.
What is the InChIKey of N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide?
The InChIKey is YHFUGDRVQGIFRX-DJASPMHUSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-12(27)25-21-8-13-6-14(9-21)18(15(7-13)10-21)24-20(28)17-11-23-26(19(17)22)16-4-2-3-5-16/h11,13-16,18H,2-10H2,1H3,(H,24,28)(H,25,27)/t13?,14-,15+,18?,21?.
What are the key properties of N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide?
N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide has a molecular weight of 404.94 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-acetamido-2-adamantyl]-5-chloro-1-cyclopentylpyrazole-4-carboxamide is sourced from PubChem (CID 67020990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).