ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C25H38N6O4 — CID 19449765

IUPACethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c(C)n2)CC1
InChIInChI=1S/C25H38N6O4/c1-4-35-24(34)30-7-5-29(6-8-30)22(32)17(3)31-15-21(16(2)28-31)26-23(33)27-25-12-18-9-19(13-25)11-20(10-18)14-25/h15,17-20H,4-14H2,1-3H3,(H2,26,27,33)
InChIKeyBCZPEMGYLPIGKN-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.14
Rot. Bonds5

About ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19449765) has the molecular formula C25H38N6O4 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19449765
Molecular FormulaC25H38N6O4
Molecular Weight486.62 g/mol
Exact Mass486.30
IUPAC Nameethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c(C)n2)CC1
InChIInChI=1S/C25H38N6O4/c1-4-35-24(34)30-7-5-29(6-8-30)22(32)17(3)31-15-21(16(2)28-31)26-23(33)27-25-12-18-9-19(13-25)11-20(10-18)14-25/h15,17-20H,4-14H2,1-3H3,(H2,26,27,33)
InChIKeyBCZPEMGYLPIGKN-UHFFFAOYSA-N
XLogP3.14
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19538675
ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19537754
ethyl 4-[2-[4-[(2-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340900
ethyl 4-[2-[4-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19517364
ethyl 4-[2-[4-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19262146
2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487765
ethyl 4-[2-[4-[(4-ethylphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447669
ethyl 4-[2-[4-[(2,5-dimethylbenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341042
ethyl 4-[2-[4-(benzylcarbamothioylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447639
ethyl 4-[2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19479476
ethyl 4-[2-[4-[(2-methoxyphenyl)carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447642
ethyl 4-[2-[4-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19539711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19449765) is ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is BCZPEMGYLPIGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O4/c1-4-35-24(34)30-7-5-29(6-8-30)22(32)17(3)31-15-21(16(2)28-31)26-23(33)27-25-12-18-9-19(13-25)11-20(10-18)14-25/h15,17-20H,4-14H2,1-3H3,(H2,26,27,33).
What are the key properties of ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(1-adamantylcarbamoylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19449765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).