N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide

C22H25N3O3S — CID 30282998

IUPACN-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc3ccccc3c2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)19-13-20(25(24-19)18-10-11-29(27,28)14-18)23-21(26)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12-13,18H,10-11,14H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyDLEKVILGLMPBCL-GOSISDBHSA-N
MW411.53 g/mol
LogP3.95
Rot. Bonds3

About N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide

N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide (PubChem CID 30282998) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
PubChem CID30282998
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc3ccccc3c2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C22H25N3O3S/c1-22(2,3)19-13-20(25(24-19)18-10-11-29(27,28)14-18)23-21(26)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12-13,18H,10-11,14H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyDLEKVILGLMPBCL-GOSISDBHSA-N
XLogP3.95
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
CID 30372814
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 97344962
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
1-benzyl-3-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1-propylurea
CID 97185775
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43045512

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide (CID 30282998) is N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide is CC(C)(C)c1cc(NC(=O)c2ccc3ccccc3c2)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide?
The InChIKey is DLEKVILGLMPBCL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2,3)19-13-20(25(24-19)18-10-11-29(27,28)14-18)23-21(26)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12-13,18H,10-11,14H2,1-3H3,(H,23,26)/t18-/m1/s1.
What are the key properties of N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide?
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 30282998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).