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

C21H21N3O3 — CID 97110219

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NC[C@H]3OCCc4ccccc43)[nH]n2)c1
InChIInChI=1S/C21H21N3O3/c1-26-16-7-4-6-15(11-16)18-12-19(24-23-18)21(25)22-13-20-17-8-3-2-5-14(17)9-10-27-20/h2-8,11-12,20H,9-10,13H2,1H3,(H,22,25)(H,23,24)/t20-/m1/s1
InChIKeyXWTHTJAFTQALAY-HXUWFJFHSA-N
MW363.42 g/mol
LogP3.13
Rot. Bonds5

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

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 97110219) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID97110219
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NC[C@H]3OCCc4ccccc43)[nH]n2)c1
InChIInChI=1S/C21H21N3O3/c1-26-16-7-4-6-15(11-16)18-12-19(24-23-18)21(25)22-13-20-17-8-3-2-5-14(17)9-10-27-20/h2-8,11-12,20H,9-10,13H2,1H3,(H,22,25)(H,23,24)/t20-/m1/s1
InChIKeyXWTHTJAFTQALAY-HXUWFJFHSA-N
XLogP3.13
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxamide
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5-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 126791199
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 97110219) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NC[C@H]3OCCc4ccccc43)[nH]n2)c1.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is XWTHTJAFTQALAY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-26-16-7-4-6-15(11-16)18-12-19(24-23-18)21(25)22-13-20-17-8-3-2-5-14(17)9-10-27-20/h2-8,11-12,20H,9-10,13H2,1H3,(H,22,25)(H,23,24)/t20-/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.13, 5 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]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 97110219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).