cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate

C23H28N6O3 — CID 89473742

IUPACcyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)OC2CCCC2)CC1
InChIInChI=1S/C23H28N6O3/c24-13-10-23(11-14-28(15-12-23)22(31)32-18-8-4-5-9-18)29-16-19(20(25)30)21(27-29)26-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-12,14-15H2,(H2,25,30)(H,26,27)
InChIKeyLCTBRHNTCWQPPF-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.51
Rot. Bonds6

About cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate

cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473742) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473742
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Namecyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)OC2CCCC2)CC1
InChIInChI=1S/C23H28N6O3/c24-13-10-23(11-14-28(15-12-23)22(31)32-18-8-4-5-9-18)29-16-19(20(25)30)21(27-29)26-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-12,14-15H2,(H2,25,30)(H,26,27)
InChIKeyLCTBRHNTCWQPPF-UHFFFAOYSA-N
XLogP3.51
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 134407769
3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462533
1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473449
2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473593
3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89473524
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473742) is cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)OC2CCCC2)CC1.
What is the InChIKey of cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is LCTBRHNTCWQPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c24-13-10-23(11-14-28(15-12-23)22(31)32-18-8-4-5-9-18)29-16-19(20(25)30)21(27-29)26-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-12,14-15H2,(H2,25,30)(H,26,27).
What are the key properties of cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate?
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).