N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

C20H18ClN9 — CID 54490408

IUPACN-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cc(N(C)c2ccc(-n3cc(Cl)cc3-c3nn[nH]n3)cc2)n2nccc2n1
InChIInChI=1S/C20H18ClN9/c1-3-14-11-19(30-18(23-14)8-9-22-30)28(2)15-4-6-16(7-5-15)29-12-13(21)10-17(29)20-24-26-27-25-20/h4-12H,3H2,1-2H3,(H,24,25,26,27)
InChIKeyXVICSHVXPPQIOO-UHFFFAOYSA-N
MW419.88 g/mol
LogP3.68
Rot. Bonds5

About N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 54490408) has the molecular formula C20H18ClN9 and a molecular weight of 419.88 g/mol. Its IUPAC name is N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID54490408
Molecular FormulaC20H18ClN9
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC NameN-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cc(N(C)c2ccc(-n3cc(Cl)cc3-c3nn[nH]n3)cc2)n2nccc2n1
InChIInChI=1S/C20H18ClN9/c1-3-14-11-19(30-18(23-14)8-9-22-30)28(2)15-4-6-16(7-5-15)29-12-13(21)10-17(29)20-24-26-27-25-20/h4-12H,3H2,1-2H3,(H,24,25,26,27)
InChIKeyXVICSHVXPPQIOO-UHFFFAOYSA-N
XLogP3.68
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 54490408) is N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is CCc1cc(N(C)c2ccc(-n3cc(Cl)cc3-c3nn[nH]n3)cc2)n2nccc2n1.
What is the InChIKey of N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XVICSHVXPPQIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN9/c1-3-14-11-19(30-18(23-14)8-9-22-30)28(2)15-4-6-16(7-5-15)29-12-13(21)10-17(29)20-24-26-27-25-20/h4-12H,3H2,1-2H3,(H,24,25,26,27).
What are the key properties of N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 419.88 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 54490408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).