(2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide

C18H29N5O3 — CID 125026841

IUPAC(2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide
SMILESCCn1ccc(C(=O)N2CCN(C)[C@@H](C(=O)NCC3CCOCC3)C2)n1
InChIInChI=1S/C18H29N5O3/c1-3-23-7-4-15(20-23)18(25)22-9-8-21(2)16(13-22)17(24)19-12-14-5-10-26-11-6-14/h4,7,14,16H,3,5-6,8-13H2,1-2H3,(H,19,24)/t16-/m1/s1
InChIKeyZWLBOSFXHYLHNI-MRXNPFEDSA-N
MW363.46 g/mol
LogP0.20
Rot. Bonds5

About (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide

(2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide (PubChem CID 125026841) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide
PubChem CID125026841
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name(2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide
SMILESCCn1ccc(C(=O)N2CCN(C)[C@@H](C(=O)NCC3CCOCC3)C2)n1
InChIInChI=1S/C18H29N5O3/c1-3-23-7-4-15(20-23)18(25)22-9-8-21(2)16(13-22)17(24)19-12-14-5-10-26-11-6-14/h4,7,14,16H,3,5-6,8-13H2,1-2H3,(H,19,24)/t16-/m1/s1
InChIKeyZWLBOSFXHYLHNI-MRXNPFEDSA-N
XLogP0.20
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide (CID 125026841) is (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide is CCn1ccc(C(=O)N2CCN(C)[C@@H](C(=O)NCC3CCOCC3)C2)n1.
What is the InChIKey of (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide?
The InChIKey is ZWLBOSFXHYLHNI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-3-23-7-4-15(20-23)18(25)22-9-8-21(2)16(13-22)17(24)19-12-14-5-10-26-11-6-14/h4,7,14,16H,3,5-6,8-13H2,1-2H3,(H,19,24)/t16-/m1/s1.
What are the key properties of (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide?
(2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1-ethylpyrazole-3-carbonyl)-1-methyl-N-(oxan-4-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 125026841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).