(5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol

C17H16ClN7O — CID 91368972

IUPAC(5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol
SMILESCn1cc(NC(O)c2cnn3ccc(N)nc23)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H16ClN7O/c1-24-9-13(15(23-24)10-3-2-4-11(18)7-10)21-17(26)12-8-20-25-6-5-14(19)22-16(12)25/h2-9,17,21,26H,1H3,(H2,19,22)
InChIKeyPNVXDVANNNYHNX-UHFFFAOYSA-N
MW369.82 g/mol
LogP2.47
Rot. Bonds4

About (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol

(5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol (PubChem CID 91368972) has the molecular formula C17H16ClN7O and a molecular weight of 369.82 g/mol. Its IUPAC name is (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol.

Molecular Properties

Compound Name(5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol
PubChem CID91368972
Molecular FormulaC17H16ClN7O
Molecular Weight369.82 g/mol
Exact Mass369.11
IUPAC Name(5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol
SMILESCn1cc(NC(O)c2cnn3ccc(N)nc23)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H16ClN7O/c1-24-9-13(15(23-24)10-3-2-4-11(18)7-10)21-17(26)12-8-20-25-6-5-14(19)22-16(12)25/h2-9,17,21,26H,1H3,(H2,19,22)
InChIKeyPNVXDVANNNYHNX-UHFFFAOYSA-N
XLogP2.47
TPSA106.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol?
The IUPAC name of (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol (CID 91368972) is (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol.
What is the SMILES notation for (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol?
The canonical SMILES for (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol is Cn1cc(NC(O)c2cnn3ccc(N)nc23)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol?
The InChIKey is PNVXDVANNNYHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O/c1-24-9-13(15(23-24)10-3-2-4-11(18)7-10)21-17(26)12-8-20-25-6-5-14(19)22-16(12)25/h2-9,17,21,26H,1H3,(H2,19,22).
What are the key properties of (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol?
(5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol has a molecular weight of 369.82 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminopyrazolo[1,5-a]pyrimidin-3-yl)-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]amino]methanol is sourced from PubChem (CID 91368972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).