N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide

C23H27N5O4 — CID 72725792

IUPACN-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIInChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1
InChIKeyNCHSTBMDNNMMEJ-BEFAXECRSA-N
MW437.50 g/mol
LogP1.88
Rot. Bonds6

About N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide

N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 72725792) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID72725792
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC NameN-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12
InChIInChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1
InChIKeyNCHSTBMDNNMMEJ-BEFAXECRSA-N
XLogP1.88
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 72725792) is N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(CC)nn2C)CN1C(=O)c1coc2ccccc12.
What is the InChIKey of N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is NCHSTBMDNNMMEJ-BEFAXECRSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1.
What are the key properties of N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 72725792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).