2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate

C23H30N8O3 — CID 89473593

IUPAC2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCN1CCN(CCOC(=O)N2CC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)C2)CC1
InChIInChI=1S/C23H30N8O3/c1-28-9-11-29(12-10-28)13-14-34-22(33)30-16-23(17-30,7-8-24)31-15-19(20(25)32)21(27-31)26-18-5-3-2-4-6-18/h2-6,15H,7,9-14,16-17H2,1H3,(H2,25,32)(H,26,27)
InChIKeyPLJBLJRHTNJGCZ-UHFFFAOYSA-N
MW466.55 g/mol
LogP1.03
Rot. Bonds8

About 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate

2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate (PubChem CID 89473593) has the molecular formula C23H30N8O3 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
PubChem CID89473593
Molecular FormulaC23H30N8O3
Molecular Weight466.55 g/mol
Exact Mass466.24
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
SMILESCN1CCN(CCOC(=O)N2CC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)C2)CC1
InChIInChI=1S/C23H30N8O3/c1-28-9-11-29(12-10-28)13-14-34-22(33)30-16-23(17-30,7-8-24)31-15-19(20(25)32)21(27-31)26-18-5-3-2-4-6-18/h2-6,15H,7,9-14,16-17H2,1H3,(H2,25,32)(H,26,27)
InChIKeyPLJBLJRHTNJGCZ-UHFFFAOYSA-N
XLogP1.03
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473449
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 89473646
3-anilino-1-[1-(benzenesulfonyl)-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 89473629
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
CID 123625273
3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 89473567
3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462533
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 134407769
tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate
CID 89473704

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate (CID 89473593) is 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate is CN1CCN(CCOC(=O)N2CC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)C2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
The InChIKey is PLJBLJRHTNJGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3/c1-28-9-11-29(12-10-28)13-14-34-22(33)30-16-23(17-30,7-8-24)31-15-19(20(25)32)21(27-31)26-18-5-3-2-4-6-18/h2-6,15H,7,9-14,16-17H2,1H3,(H2,25,32)(H,26,27).
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate?
2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 89473593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).