(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C18H23N3O2 — CID 95172963

IUPAC(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCn1nc(C)c(CNC(=O)[C@@H]2COc3ccccc3C2)c1C
InChIInChI=1S/C18H23N3O2/c1-4-21-13(3)16(12(2)20-21)10-19-18(22)15-9-14-7-5-6-8-17(14)23-11-15/h5-8,15H,4,9-11H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyLHGMEUWGTOKROI-HNNXBMFYSA-N
MW313.40 g/mol
LogP2.39
Rot. Bonds4

About (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95172963) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95172963
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCn1nc(C)c(CNC(=O)[C@@H]2COc3ccccc3C2)c1C
InChIInChI=1S/C18H23N3O2/c1-4-21-13(3)16(12(2)20-21)10-19-18(22)15-9-14-7-5-6-8-17(14)23-11-15/h5-8,15H,4,9-11H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyLHGMEUWGTOKROI-HNNXBMFYSA-N
XLogP2.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578277
(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 97324893
(3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279541
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 4305269
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-5-carboxamide
CID 138010022
(3R)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97282504
(3S)-N-[(3-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713196
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 61022270
(3S)-N-(furan-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97275381
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 115577899

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 95172963) is (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is CCn1nc(C)c(CNC(=O)[C@@H]2COc3ccccc3C2)c1C.
What is the InChIKey of (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is LHGMEUWGTOKROI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-21-13(3)16(12(2)20-21)10-19-18(22)15-9-14-7-5-6-8-17(14)23-11-15/h5-8,15H,4,9-11H2,1-3H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95172963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).