1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C27H32N4O2 — CID 121372999

IUPAC1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cccc(C(C)(C)O)c4)c3)nn2CC2CC2)C1
InChIInChI=1S/C27H32N4O2/c1-18(32)30-13-12-25-24(17-30)26(29-31(25)16-19-10-11-19)28-23-9-5-7-21(15-23)20-6-4-8-22(14-20)27(2,3)33/h4-9,14-15,19,33H,10-13,16-17H2,1-3H3,(H,28,29)
InChIKeyNRROGCBXQIAIEQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.84
Rot. Bonds6

About 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372999) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372999
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3cccc(-c4cccc(C(C)(C)O)c4)c3)nn2CC2CC2)C1
InChIInChI=1S/C27H32N4O2/c1-18(32)30-13-12-25-24(17-30)26(29-31(25)16-19-10-11-19)28-23-9-5-7-21(15-23)20-6-4-8-22(14-20)27(2,3)33/h4-9,14-15,19,33H,10-13,16-17H2,1-3H3,(H,28,29)
InChIKeyNRROGCBXQIAIEQ-UHFFFAOYSA-N
XLogP4.84
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372999) is 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3cccc(-c4cccc(C(C)(C)O)c4)c3)nn2CC2CC2)C1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is NRROGCBXQIAIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18(32)30-13-12-25-24(17-30)26(29-31(25)16-19-10-11-19)28-23-9-5-7-21(15-23)20-6-4-8-22(14-20)27(2,3)33/h4-9,14-15,19,33H,10-13,16-17H2,1-3H3,(H,28,29).
What are the key properties of 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 444.58 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-3-[3-[3-(2-hydroxypropan-2-yl)phenyl]anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).