N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide

C22H27ClN6O2 — CID 67020695

IUPACN-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3C[C@H](C1)C(NC(=O)c1cnn(C4CC4)c1-n1cc(Cl)cn1)[C@@H](C3)C2
InChIInChI=1S/C22H27ClN6O2/c1-12(30)27-22-6-13-4-14(7-22)19(15(5-13)8-22)26-20(31)18-10-25-29(17-2-3-17)21(18)28-11-16(23)9-24-28/h9-11,13-15,17,19H,2-8H2,1H3,(H,26,31)(H,27,30)/t13?,14-,15+,19?,22?
InChIKeyVRUSGFCSXRAHMF-MRCPVMOPSA-N
MW442.95 g/mol
LogP2.87
Rot. Bonds5

About N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide

N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide (PubChem CID 67020695) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide
PubChem CID67020695
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC NameN-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3C[C@H](C1)C(NC(=O)c1cnn(C4CC4)c1-n1cc(Cl)cn1)[C@@H](C3)C2
InChIInChI=1S/C22H27ClN6O2/c1-12(30)27-22-6-13-4-14(7-22)19(15(5-13)8-22)26-20(31)18-10-25-29(17-2-3-17)21(18)28-11-16(23)9-24-28/h9-11,13-15,17,19H,2-8H2,1H3,(H,26,31)(H,27,30)/t13?,14-,15+,19?,22?
InChIKeyVRUSGFCSXRAHMF-MRCPVMOPSA-N
XLogP2.87
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide (CID 67020695) is N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide is CC(=O)NC12CC3C[C@H](C1)C(NC(=O)c1cnn(C4CC4)c1-n1cc(Cl)cn1)[C@@H](C3)C2.
What is the InChIKey of N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide?
The InChIKey is VRUSGFCSXRAHMF-MRCPVMOPSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-12(30)27-22-6-13-4-14(7-22)19(15(5-13)8-22)26-20(31)18-10-25-29(17-2-3-17)21(18)28-11-16(23)9-24-28/h9-11,13-15,17,19H,2-8H2,1H3,(H,26,31)(H,27,30)/t13?,14-,15+,19?,22?.
What are the key properties of N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide?
N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide has a molecular weight of 442.95 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-5-acetamido-2-adamantyl]-5-(4-chloropyrazol-1-yl)-1-cyclopropylpyrazole-4-carboxamide is sourced from PubChem (CID 67020695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).