3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide

C20H24ClN5O2 — CID 56664471

IUPAC3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(Cl)c1)C(=O)NCC#N
InChIInChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyMZRVIHRERYCHBL-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.35
Rot. Bonds6

About 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 56664471) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID56664471
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(Cl)c1)C(=O)NCC#N
InChIInChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyMZRVIHRERYCHBL-UHFFFAOYSA-N
XLogP2.35
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (CID 56664471) is 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NC(Cc1cccc(Cl)c1)C(=O)NCC#N.
What is the InChIKey of 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is MZRVIHRERYCHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 401.90 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 56664471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).