N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide

C22H35N5O — CID 19293596

IUPACN-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCCn1cc(CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(C)n1
InChIInChI=1S/C22H35N5O/c1-3-27-15-20(16(2)24-27)14-25-4-6-26(7-5-25)21(28)23-22-11-17-8-18(12-22)10-19(9-17)13-22/h15,17-19H,3-14H2,1-2H3,(H,23,28)
InChIKeyKXJFPBIAPHUUQH-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.01
Rot. Bonds4

About N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide

N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 19293596) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
PubChem CID19293596
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCCn1cc(CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(C)n1
InChIInChI=1S/C22H35N5O/c1-3-27-15-20(16(2)24-27)14-25-4-6-26(7-5-25)21(28)23-22-11-17-8-18(12-22)10-19(9-17)13-22/h15,17-19H,3-14H2,1-2H3,(H,23,28)
InChIKeyKXJFPBIAPHUUQH-UHFFFAOYSA-N
XLogP3.01
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide (CID 19293596) is N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide is CCn1cc(CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(C)n1.
What is the InChIKey of N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is KXJFPBIAPHUUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-3-27-15-20(16(2)24-27)14-25-4-6-26(7-5-25)21(28)23-22-11-17-8-18(12-22)10-19(9-17)13-22/h15,17-19H,3-14H2,1-2H3,(H,23,28).
What are the key properties of N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 385.56 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 19293596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).