3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide

C21H27N5O2 — CID 134135176

IUPAC3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1
InChIInChI=1S/C21H27N5O2/c1-3-22-21(28)16-5-4-6-17(11-16)23-20-18-13-25(14(2)27)10-9-19(18)26(24-20)12-15-7-8-15/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyNSRRDNGMQXSHPJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.69
Rot. Bonds6

About 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide

3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide (PubChem CID 134135176) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide
PubChem CID134135176
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1
InChIInChI=1S/C21H27N5O2/c1-3-22-21(28)16-5-4-6-17(11-16)23-20-18-13-25(14(2)27)10-9-19(18)26(24-20)12-15-7-8-15/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyNSRRDNGMQXSHPJ-UHFFFAOYSA-N
XLogP2.69
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide?
The IUPAC name of 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide (CID 134135176) is 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide.
What is the SMILES notation for 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide?
The canonical SMILES for 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide is CCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1.
What is the InChIKey of 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide?
The InChIKey is NSRRDNGMQXSHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-22-21(28)16-5-4-6-17(11-16)23-20-18-13-25(14(2)27)10-9-19(18)26(24-20)12-15-7-8-15/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H,22,28)(H,23,24).
What are the key properties of 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide?
3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide has a molecular weight of 381.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-ethylbenzamide is sourced from PubChem (CID 134135176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).