(2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide

C21H28ClN5O3 — CID 124940610

IUPAC(2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1[nH]ncc1C(=O)N1CCN(C)[C@H](C(=O)N(C)CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H28ClN5O3/c1-15-18(13-23-24-15)20(28)27-11-10-25(2)19(14-27)21(29)26(3)9-4-12-30-17-7-5-16(22)6-8-17/h5-8,13,19H,4,9-12,14H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyAHLZATMAOVKFKD-IBGZPJMESA-N
MW433.94 g/mol
LogP2.06
Rot. Bonds7

About (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide

(2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide (PubChem CID 124940610) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
PubChem CID124940610
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Name(2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1[nH]ncc1C(=O)N1CCN(C)[C@H](C(=O)N(C)CCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H28ClN5O3/c1-15-18(13-23-24-15)20(28)27-11-10-25(2)19(14-27)21(29)26(3)9-4-12-30-17-7-5-16(22)6-8-17/h5-8,13,19H,4,9-12,14H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyAHLZATMAOVKFKD-IBGZPJMESA-N
XLogP2.06
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide with MolForge

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Related Compounds

N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 110085867
(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide
CID 124978056
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
[3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 110261375
(2R,4S)-N-[3-(4-chlorophenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 125138836
[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 92618135
(5-methyl-1H-pyrazol-4-yl)-[(3R)-3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
CID 95831554
N-[2-(4-chlorophenoxy)ethyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 60959564
5-methyl-N-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
CID 71985880
1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 126442594
1-(5-chloro-2-methoxybenzoyl)-N-methyl-N-(3-phenoxypropyl)pyrrolidine-2-carboxamide
CID 55654348

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide (CID 124940610) is (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide is Cc1[nH]ncc1C(=O)N1CCN(C)[C@H](C(=O)N(C)CCCOc2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is AHLZATMAOVKFKD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-15-18(13-23-24-15)20(28)27-11-10-25(2)19(14-27)21(29)26(3)9-4-12-30-17-7-5-16(22)6-8-17/h5-8,13,19H,4,9-12,14H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
(2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 124940610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).