3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide

C21H21N9O2 — CID 130339307

IUPAC3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(OC)C4)c3)n2)n[nH]1
InChIInChI=1S/C21H21N9O2/c1-23-20(31)16-7-15(27-28-16)17-12-29-18(3-6-24-29)19(26-17)13-10-25-30(11-13)21(4-5-22)8-14(9-21)32-2/h3,6-7,10-12,14H,4,8-9H2,1-2H3,(H,23,31)(H,27,28)
InChIKeyFJJIABYPIOHBIG-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.76
Rot. Bonds6

About 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide

3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 130339307) has the molecular formula C21H21N9O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID130339307
Molecular FormulaC21H21N9O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(OC)C4)c3)n2)n[nH]1
InChIInChI=1S/C21H21N9O2/c1-23-20(31)16-7-15(27-28-16)17-12-29-18(3-6-24-29)19(26-17)13-10-25-30(11-13)21(4-5-22)8-14(9-21)32-2/h3,6-7,10-12,14H,4,8-9H2,1-2H3,(H,23,31)(H,27,28)
InChIKeyFJJIABYPIOHBIG-UHFFFAOYSA-N
XLogP1.76
TPSA138.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide (CID 130339307) is 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide is CNC(=O)c1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(OC)C4)c3)n2)n[nH]1.
What is the InChIKey of 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is FJJIABYPIOHBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O2/c1-23-20(31)16-7-15(27-28-16)17-12-29-18(3-6-24-29)19(26-17)13-10-25-30(11-13)21(4-5-22)8-14(9-21)32-2/h3,6-7,10-12,14H,4,8-9H2,1-2H3,(H,23,31)(H,27,28).
What are the key properties of 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide?
3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 130339307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).