tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate

C22H27N5O3 — CID 89464552

IUPACtert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C#N)C(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)14-9-10-15(12-23)18(11-14)27-13-17(19(24)28)20(26-27)25-16-7-5-4-6-8-16/h4-8,13-15,18H,9-11H2,1-3H3,(H2,24,28)(H,25,26)
InChIKeyOSHWAHCVJQUXFL-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate

tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate (PubChem CID 89464552) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate
PubChem CID89464552
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nametert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(C#N)C(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)14-9-10-15(12-23)18(11-14)27-13-17(19(24)28)20(26-27)25-16-7-5-4-6-8-16/h4-8,13-15,18H,9-11H2,1-3H3,(H2,24,28)(H,25,26)
InChIKeyOSHWAHCVJQUXFL-UHFFFAOYSA-N
XLogP3.55
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
tert-butyl (4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
CID 90348880
tert-butyl (3R,4S)-3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanopiperidine-1-carboxylate
CID 90344028
tert-butyl N-[[(3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanocyclohexyl]methyl]carbamate
CID 89471086
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide
CID 89464668
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid
CID 121480566
3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide
CID 89471265
3-anilino-1-[2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464126
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate
CID 123673851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate (CID 89464552) is tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(C#N)C(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1.
What is the InChIKey of tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate?
The InChIKey is OSHWAHCVJQUXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)14-9-10-15(12-23)18(11-14)27-13-17(19(24)28)20(26-27)25-16-7-5-4-6-8-16/h4-8,13-15,18H,9-11H2,1-3H3,(H2,24,28)(H,25,26).
What are the key properties of tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate?
tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 89464552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).