3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H29N5O3 — CID 91303562

IUPAC3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=c1[nH]n2c(=O)c(C(C)C)c(C)nc2/c1=N/c1ccc(N(CC)CCO)cc1OC
InChIInChI=1S/C22H29N5O3/c1-7-26(10-11-28)16-8-9-17(18(12-16)30-6)24-20-15(5)25-27-21(20)23-14(4)19(13(2)3)22(27)29/h8-9,12-13,25,28H,5,7,10-11H2,1-4,6H3/b24-20+
InChIKeyVCGAUXHSJKTBOU-HIXSDJFHSA-N
MW411.51 g/mol
LogP1.64
Rot. Bonds7

About 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 91303562) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID91303562
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=c1[nH]n2c(=O)c(C(C)C)c(C)nc2/c1=N/c1ccc(N(CC)CCO)cc1OC
InChIInChI=1S/C22H29N5O3/c1-7-26(10-11-28)16-8-9-17(18(12-16)30-6)24-20-15(5)25-27-21(20)23-14(4)19(13(2)3)22(27)29/h8-9,12-13,25,28H,5,7,10-11H2,1-4,6H3/b24-20+
InChIKeyVCGAUXHSJKTBOU-HIXSDJFHSA-N
XLogP1.64
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 91303562) is 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is C=c1[nH]n2c(=O)c(C(C)C)c(C)nc2/c1=N/c1ccc(N(CC)CCO)cc1OC.
What is the InChIKey of 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VCGAUXHSJKTBOU-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-7-26(10-11-28)16-8-9-17(18(12-16)30-6)24-20-15(5)25-27-21(20)23-14(4)19(13(2)3)22(27)29/h8-9,12-13,25,28H,5,7,10-11H2,1-4,6H3/b24-20+.
What are the key properties of 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 411.51 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(2-hydroxyethyl)amino]-2-methoxyphenyl]imino-5-methyl-2-methylidene-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91303562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).