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

C21H28ClN5O3 — CID 110085867

IUPACN-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1[nH]ncc1C(=O)N1CCN(C)C(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)
InChIKeyAHLZATMAOVKFKD-UHFFFAOYSA-N
MW433.94 g/mol
LogP2.06
Rot. Bonds7

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

N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide (PubChem CID 110085867) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
PubChem CID110085867
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC NameN-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1[nH]ncc1C(=O)N1CCN(C)C(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)
InChIKeyAHLZATMAOVKFKD-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide (CID 110085867) is N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for 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(C(=O)N(C)CCCOc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is AHLZATMAOVKFKD-UHFFFAOYSA-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).
What are the key properties of N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide?
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 N-[3-(4-chlorophenoxy)propyl]-N,1-dimethyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 110085867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).