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

C18H23N3O2 — CID 97280494

IUPAC(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc(C)n(CCN(C)C(=O)[C@@H]2COc3ccccc3C2)n1
InChIInChI=1S/C18H23N3O2/c1-13-10-14(2)21(19-13)9-8-20(3)18(22)16-11-15-6-4-5-7-17(15)23-12-16/h4-7,10,16H,8-9,11-12H2,1-3H3/t16-/m0/s1
InChIKeyVESDAYOJPKSXCG-INIZCTEOSA-N
MW313.40 g/mol
LogP2.21
Rot. Bonds4

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

(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97280494) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97280494
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc(C)n(CCN(C)C(=O)[C@@H]2COc3ccccc3C2)n1
InChIInChI=1S/C18H23N3O2/c1-13-10-14(2)21(19-13)9-8-20(3)18(22)16-11-15-6-4-5-7-17(15)23-12-16/h4-7,10,16H,8-9,11-12H2,1-3H3/t16-/m0/s1
InChIKeyVESDAYOJPKSXCG-INIZCTEOSA-N
XLogP2.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 81487197
(3R)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97143444
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64512377
(3R)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 97119544
(3R)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 97156039
(3R)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 25377204
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 45202568
N-methyl-N-(1,2-oxazol-5-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 155965634
(3R)-N-ethyl-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279816
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040901
N-[(2-bromophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 46420250
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24515244

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide (CID 97280494) is (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide is Cc1cc(C)n(CCN(C)C(=O)[C@@H]2COc3ccccc3C2)n1.
What is the InChIKey of (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is VESDAYOJPKSXCG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-10-14(2)21(19-13)9-8-20(3)18(22)16-11-15-6-4-5-7-17(15)23-12-16/h4-7,10,16H,8-9,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97280494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).