N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

C19H20N4O2 — CID 90385099

IUPACN-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@H](CN)c2ccccc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H20N4O2/c1-25-18-9-14(7-8-16(18)15-11-21-22-12-15)19(24)23-17(10-20)13-5-3-2-4-6-13/h2-9,11-12,17H,10,20H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKeyKQDDDWVLLDDHOF-QGZVFWFLSA-N
MW336.40 g/mol
LogP2.52
Rot. Bonds6

About N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 90385099) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
PubChem CID90385099
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC NameN-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)N[C@H](CN)c2ccccc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H20N4O2/c1-25-18-9-14(7-8-16(18)15-11-21-22-12-15)19(24)23-17(10-20)13-5-3-2-4-6-13/h2-9,11-12,17H,10,20H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKeyKQDDDWVLLDDHOF-QGZVFWFLSA-N
XLogP2.52
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (CID 90385099) is N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is COc1cc(C(=O)N[C@H](CN)c2ccccc2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is KQDDDWVLLDDHOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-25-18-9-14(7-8-16(18)15-11-21-22-12-15)19(24)23-17(10-20)13-5-3-2-4-6-13/h2-9,11-12,17H,10,20H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 336.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 90385099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).