tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

C21H28ClN5O3S — CID 170107680

IUPACtert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCSNc1cc(Cl)cc(NC(=O)c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C21H28ClN5O3S/c1-21(2,3)30-20(29)26-7-5-18(6-8-26)27-13-14(12-23-27)19(28)24-16-9-15(22)10-17(11-16)25-31-4/h9-13,18,25H,5-8H2,1-4H3,(H,24,28)
InChIKeyAGVLIBKXHKZMJG-UHFFFAOYSA-N
MW466.01 g/mol
LogP5.05
Rot. Bonds5

About tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 170107680) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID170107680
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC Nametert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCSNc1cc(Cl)cc(NC(=O)c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C21H28ClN5O3S/c1-21(2,3)30-20(29)26-7-5-18(6-8-26)27-13-14(12-23-27)19(28)24-16-9-15(22)10-17(11-16)25-31-4/h9-13,18,25H,5-8H2,1-4H3,(H,24,28)
InChIKeyAGVLIBKXHKZMJG-UHFFFAOYSA-N
XLogP5.05
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-azaspiro[3.3]heptan-6-yl)-N-[3-chloro-5-(methylsulfanylamino)phenyl]pyrazole-4-carboxamide
CID 169145001
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tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 170107680) is tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is CSNc1cc(Cl)cc(NC(=O)c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AGVLIBKXHKZMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3S/c1-21(2,3)30-20(29)26-7-5-18(6-8-26)27-13-14(12-23-27)19(28)24-16-9-15(22)10-17(11-16)25-31-4/h9-13,18,25H,5-8H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 466.01 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170107680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).