methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate

C23H23N3O3 — CID 125444594

IUPACmethyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2cccc(C(=O)N[C@H]3CCc4ccccc4C3)c2)cnn1C
InChIInChI=1S/C23H23N3O3/c1-26-21(23(28)29-2)20(14-24-26)17-8-5-9-18(12-17)22(27)25-19-11-10-15-6-3-4-7-16(15)13-19/h3-9,12,14,19H,10-11,13H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyQLDVLCSTBSQVSJ-IBGZPJMESA-N
MW389.46 g/mol
LogP3.16
Rot. Bonds4

About methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate

methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate (PubChem CID 125444594) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
PubChem CID125444594
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Namemethyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2cccc(C(=O)N[C@H]3CCc4ccccc4C3)c2)cnn1C
InChIInChI=1S/C23H23N3O3/c1-26-21(23(28)29-2)20(14-24-26)17-8-5-9-18(12-17)22(27)25-19-11-10-15-6-3-4-7-16(15)13-19/h3-9,12,14,19H,10-11,13H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyQLDVLCSTBSQVSJ-IBGZPJMESA-N
XLogP3.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate (CID 125444594) is methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate is COC(=O)c1c(-c2cccc(C(=O)N[C@H]3CCc4ccccc4C3)c2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate?
The InChIKey is QLDVLCSTBSQVSJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N3O3/c1-26-21(23(28)29-2)20(14-24-26)17-8-5-9-18(12-17)22(27)25-19-11-10-15-6-3-4-7-16(15)13-19/h3-9,12,14,19H,10-11,13H2,1-2H3,(H,25,27)/t19-/m0/s1.
What are the key properties of methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate?
methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 125444594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).