N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide

C18H18N4O2S — CID 118694794

IUPACN-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc3c(c2)OC[C@H](N)C3)cc1-c1cccs1
InChIInChI=1S/C18H18N4O2S/c1-22-15(17-3-2-6-25-17)9-14(21-22)18(23)20-13-5-4-11-7-12(19)10-24-16(11)8-13/h2-6,8-9,12H,7,10,19H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyYNGPUVDTNILCCC-GFCCVEGCSA-N
MW354.44 g/mol
LogP2.66
Rot. Bonds3

About N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide

N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 118694794) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID118694794
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc3c(c2)OC[C@H](N)C3)cc1-c1cccs1
InChIInChI=1S/C18H18N4O2S/c1-22-15(17-3-2-6-25-17)9-14(21-22)18(23)20-13-5-4-11-7-12(19)10-24-16(11)8-13/h2-6,8-9,12H,7,10,19H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyYNGPUVDTNILCCC-GFCCVEGCSA-N
XLogP2.66
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
CID 24980541
3-ethyl-1-methyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 45165970
3-(5-fluoro-2-propoxyphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 46942696
1-cyclohexyl-N-[3-methoxy-4-(methylcarbamoyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 57697962
N-[2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]ethyl]acetamide
CID 58365279
4-[2-[2-(Dimethylamino)ethoxy]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365671
N-methyl-2-[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetamide
CID 68275843
US9957261, Example 8
CID 118694726
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 42601314
3-(5-fluoro-2-propan-2-yloxyphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 49795782
US11401270, Example 134
CID 142566886
US11401270, Example 124
CID 142566906

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide (CID 118694794) is N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ccc3c(c2)OC[C@H](N)C3)cc1-c1cccs1.
What is the InChIKey of N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is YNGPUVDTNILCCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-22-15(17-3-2-6-25-17)9-14(21-22)18(23)20-13-5-4-11-7-12(19)10-24-16(11)8-13/h2-6,8-9,12H,7,10,19H2,1H3,(H,20,23)/t12-/m1/s1.
What are the key properties of N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide?
N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-amino-3,4-dihydro-2H-chromen-7-yl]-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 118694794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).