N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

C18H17N5O — CID 141059464

IUPACN-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
SMILESCc1cc(C)c2oc(Nc3ccc(-c4[nH]ncc4N)cc3)nc2c1
InChIInChI=1S/C18H17N5O/c1-10-7-11(2)17-15(8-10)22-18(24-17)21-13-5-3-12(4-6-13)16-14(19)9-20-23-16/h3-9H,19H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQFVMHSBPNQQDRB-UHFFFAOYSA-N
MW319.37 g/mol
LogP4.16
Rot. Bonds3

About N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 141059464) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
PubChem CID141059464
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC NameN-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
SMILESCc1cc(C)c2oc(Nc3ccc(-c4[nH]ncc4N)cc3)nc2c1
InChIInChI=1S/C18H17N5O/c1-10-7-11(2)17-15(8-10)22-18(24-17)21-13-5-3-12(4-6-13)16-14(19)9-20-23-16/h3-9H,19H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyQFVMHSBPNQQDRB-UHFFFAOYSA-N
XLogP4.16
TPSA92.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (CID 141059464) is N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is Cc1cc(C)c2oc(Nc3ccc(-c4[nH]ncc4N)cc3)nc2c1.
What is the InChIKey of N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The InChIKey is QFVMHSBPNQQDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-10-7-11(2)17-15(8-10)22-18(24-17)21-13-5-3-12(4-6-13)16-14(19)9-20-23-16/h3-9H,19H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 319.37 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1H-pyrazol-5-yl)phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 141059464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).