(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide

C22H31N5O3 — CID 124978056

IUPAC(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide
SMILESCc1[nH]ncc1C(=O)N1CCN(C)[C@@H](C(=O)NCCOc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C22H31N5O3/c1-15(2)17-5-7-18(8-6-17)30-12-9-23-21(28)20-14-27(11-10-26(20)4)22(29)19-13-24-25-16(19)3/h5-8,13,15,20H,9-12,14H2,1-4H3,(H,23,28)(H,24,25)/t20-/m1/s1
InChIKeyLRAQYWWEJSBTCK-HXUWFJFHSA-N
MW413.52 g/mol
LogP1.79
Rot. Bonds7

About (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide

(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide (PubChem CID 124978056) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide
PubChem CID124978056
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide
SMILESCc1[nH]ncc1C(=O)N1CCN(C)[C@@H](C(=O)NCCOc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C22H31N5O3/c1-15(2)17-5-7-18(8-6-17)30-12-9-23-21(28)20-14-27(11-10-26(20)4)22(29)19-13-24-25-16(19)3/h5-8,13,15,20H,9-12,14H2,1-4H3,(H,23,28)(H,24,25)/t20-/m1/s1
InChIKeyLRAQYWWEJSBTCK-HXUWFJFHSA-N
XLogP1.79
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 110085782
N-[3-(2-chlorophenyl)propyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 175658266
N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 110085867
(2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 124940610
4-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboxamide
CID 112972518
N-[2-(4-propan-2-ylphenoxy)ethyl]azepane-1-carboxamide
CID 112972579
N-[2-(4-propan-2-ylphenoxy)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119295995
(2R)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
CID 124941002
(2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
CID 124941001
N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-methyl-1,3-oxazole-4-carbonyl)piperazine-2-carboxamide
CID 110085731
(2S)-N-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 125018642
(5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831554

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide (CID 124978056) is (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide is Cc1[nH]ncc1C(=O)N1CCN(C)[C@@H](C(=O)NCCOc2ccc(C(C)C)cc2)C1.
What is the InChIKey of (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide?
The InChIKey is LRAQYWWEJSBTCK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15(2)17-5-7-18(8-6-17)30-12-9-23-21(28)20-14-27(11-10-26(20)4)22(29)19-13-24-25-16(19)3/h5-8,13,15,20H,9-12,14H2,1-4H3,(H,23,28)(H,24,25)/t20-/m1/s1.
What are the key properties of (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide?
(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 124978056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).