N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

C19H19N3O2S — CID 97155095

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC[C@H]3OCCc4ccccc43)n[nH]2)s1
InChIInChI=1S/C19H19N3O2S/c1-12-6-7-18(25-12)15-10-16(22-21-15)19(23)20-11-17-14-5-3-2-4-13(14)8-9-24-17/h2-7,10,17H,8-9,11H2,1H3,(H,20,23)(H,21,22)/t17-/m1/s1
InChIKeyOXIBDCLJVBGSEI-QGZVFWFLSA-N
MW353.45 g/mol
LogP3.49
Rot. Bonds4

About N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 97155095) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID97155095
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC[C@H]3OCCc4ccccc43)n[nH]2)s1
InChIInChI=1S/C19H19N3O2S/c1-12-6-7-18(25-12)15-10-16(22-21-15)19(23)20-11-17-14-5-3-2-4-13(14)8-9-24-17/h2-7,10,17H,8-9,11H2,1H3,(H,20,23)(H,21,22)/t17-/m1/s1
InChIKeyOXIBDCLJVBGSEI-QGZVFWFLSA-N
XLogP3.49
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
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3-amino-4-chloro-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1H-pyrazole-5-carboxamide
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5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
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N-[(2-ethoxyphenyl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
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N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carboxamide
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N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 97155095) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NC[C@H]3OCCc4ccccc43)n[nH]2)s1.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is OXIBDCLJVBGSEI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-12-6-7-18(25-12)15-10-16(22-21-15)19(23)20-11-17-14-5-3-2-4-13(14)8-9-24-17/h2-7,10,17H,8-9,11H2,1H3,(H,20,23)(H,21,22)/t17-/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 97155095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).